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One‐dimensional systems of titanium dioxide and titanates are interesting for the fundamental study of physical and chemical properties at the nanoscale. In this work we present the electronic structure, mechanical and optical properties of angstrom scale titanate derived nanowires (ASW) by means of density functional theory (DFT) and Density Functional based Tight Binding (DFTB). This one‐dimensional H2TiO3 nanostructure is an interesting real material that could serve for understanding, at a fundamental level, the physical properties of TiO5 concatenated polyhedrons derived from hydrogen titanates. The proposed structural model demonstrates to be locally stable according to phonon analysis, and it can be inferred that the one‐dimension structure is essentially preserved. The mechanical properties put this nanowire as a flexible material, that could be used in flexible substrates maintaining its electronic properties. Also, the capacity of this system to be sensitized with a catechol dye was explored. For this porpoise, the adsorption of the catechol molecule was tested showing that the most stable interaction corresponds to a dissociative chelate configuration. Finally, it was possible to verify the capability of the sensitized system for injecting electrons from the catechol dye to the nanowire under visible light exposure. Thus, we present these extreme one‐dimensional nanostructured materials as candidates for solar cell applications. [ABSTRACT FROM AUTHOR]

Highlights • Oxygen-rich and oxygen-poor phases evidenced by high-resolution anomalous X-ray diffraction. • Local structure insights by means of experimental and theoretical Mössbauer spectroscopy. • Bulk magnetic properties and local anomalies near oxygen vacancy probed by first principles calculations. Abstract In this work we report an experimental and theoretical study on the local structure and magnetic properties of Mn3+–O–Fe3+ superexchange interaction for an oxygen-vacant perovskite PrBaMnFeO 5+ δ with δ ∼ 0.5. Structural studies were performed by high resolution X-Ray diffraction technique in normal and anomalous scattering, modeled using an orthorhombic biphasic system corresponding to an oxygen-rich and oxygen-poor stoichiometries. Mössbauer spectroscopy showed the presence of two orthorhombic iron sites, one ascribed to a fully octahedral coordination and another, highly distorted, ascribed to a pyramidal coordination, in full agreement with theoretical DFT + U + SO calculations. The samples showed a spin-glass transition at ∼20 K and mainly the presence of Mn3+–O–Fe3+ type-G antiferromagnetic superexchange interactions. However, our theoretical calculations using first principles also suggested that the presence of oxygen vacancies in certain conditions could be possibly promoting local ferromagnetic interactions. [ABSTRACT FROM AUTHOR]

Graphical abstract Highlights • We performed DFT calculations using standard GGA-PBE and hybrid HSE06. • Pt-doping introduced important structural changes. • Pt-doping introduced electronic impurity states at Fermi level. • These distortions are local minima, as demonstrated by phonons analysis. Abstract In this report, we used ab initio calculations in order to study the effect of Pt doping in monolayer MoS 2. The Pt doping introduces important distortions at the geometrical levels, that induces the appearance of impurity levels, expressed as flat bands, in the proximity of the Fermi level, thus reducing the band gap. The vibrational analysis confirms the reduction of symmetry, and the simulated off-resonance Raman spectra presents important differences when comparted with pristine MoS 2 monolayer, with relevant bands located at ∼50, 150, 220, 300 and 330 cm−1. All this confirm that Pt doping could be possible, allowing electronic and vibrational tuning of their properties and this work provides the tool for a potential identification of these modifications at the experimental level. [ABSTRACT FROM AUTHOR]

Highlights • In the absence of pentagonal figures, new ones form, close to concave four-membered edges. • Addition of sulfur atoms is ruled by pentagonal figures in the vacant graphene system. • Electronic structure and magnetism are strongly affected by cancellation of dangling bonds. • The inclusion of one and two sulfur atoms is favorable. Abstract The conformational, magnetic and electronic study of one and two sulfur atoms doping on multivacancy graphene systems, using first principles calculations is presented. The location for the addition of the sulfur atoms is ruled by the presence of pentagonal figures in the optimized multivacancy graphene system or, in case of the absence of such figures, by the concave four membered structures in the vacancy. The electronic structure and the magnetism in these systems are strongly affected by the cancellation of dangling bonds due to the inclusion of sulfur atoms. Finally, it was possible to demonstrate that the inclusion of one and even a second sulfur atoms in the multivacancy graphene systems is favorable. [ABSTRACT FROM AUTHOR]

The role of α‐ and β‐d‐glucose, and d‐gluconate anion, acting as capping agent, on silver nanoparticles (AgNPs) was evaluated using both Raman and density functional theory studies. The particles were synthetized employing glucose, as reducing and blocking agent, in alkaline conditions. Capping agents were characterized through surface enhancement Raman spectroscopy together with modeling performed using silver clusters. Several geometries were optimized, and its energies and wavenumbers were calculated for each of them. Vibration normal modes from d‐glucose isomers and d‐gluconate were obtained and compared with those reported in bibliography, showing a satisfactory correlation. Comparison between experimental and calculated frequencies reveals a preference for d‐gluconate anion acting as capping agent under the necessary presence of d‐glucose on the surface of the AgNPs. The study of energies shows a greater affinity of d‐gluconate for the silver atoms (above −1.3 eV for both geometries) than for other configurations of the glucose molecule (about −0.66 eV in the case of α‐d‐glucose). In the present research, the preferential geometries of d‐gluconate anion and d‐glucose isomers were evaluated in its role as capping agents in the silver nanoparticles synthesis. For it, these particles were synthetized employing d‐glucose, and the capping agents were characterized through surface enhancement Raman spectroscopy together with modeling performed by density functional theory. Comparison between experimental and calculated wavenumber reveals a preference for d‐gluconate as capping agent on the surface of the silver nanoparticles. [ABSTRACT FROM AUTHOR]

The interaction between a complex porphyrin-like system formed by an iron atom and multivacant graphene layer and O 2 , CO and CO 2 molecules is studied, using Density Functional Theory (DFT) calculations. The multivacancy graphene system used for this study, consists in the removal of a 1,4-dimethybenzene-like moiety, in a 6 × 6 supercell. This removal and the structural optimization subsequently performed, yield to a biaxial vacancy, where the location of an iron atom embedded in it, lead to a system with resemblance to iron-porphyrin systems. This similar structure could be used to form complexes where gas molecules are allowed to interact with these iron-octavacant graphene systems. The study focuses on the structure of the system and the net magnetic moment for different gas molecules: O 2 , CO 2 and CO. Rippling in the vacant graphene is enhanced through this interaction. [ABSTRACT FROM AUTHOR]

Ab-initio calculations based on density functional theory (DFT) have been performed to study systems where a first row transition metal atom is embedded in a rippled graphene due to the existence of an 8-order multivacancy. In addition to these cases, also the inclusion of a zinc atom, with a 3d 10 electron configuration, was also studied. Structural distortions and magnetic response for each system were studied. A correlation was found for the magnitude of the rippling and the distortion in the vacancy. Variation in the trends was found for Cu and Zn cases, which were explained on the basis of the filling of the 3d x 2 -y 2 orbital. All the systems exhibit lower magnetic moment in comparison to the metal-less system. The quenching of the magnetic moment due to the carbon atoms in the vacancy is observed for Sc and Cu. [ABSTRACT FROM AUTHOR]

The structural and electronic properties of several TiO 2 polymorphs and hydrogen titanate surfaces are modeled and studied by density functional theory (DFT). By implementing the Hubbard parameter “U” in our calculations more realistic results of electronic properties are obtained, paying with a small deviation in geometric optimization. Lattice parameters difference is found to be less than 6.2%, as well as some changes in surface energy are found, but the reactivity tendency of surfaces is maintained. Calculated work function is less energetic for faces (001) for anatase, (101) for rutile and (001) for TiO 2 -B. [ABSTRACT FROM AUTHOR]

Hydrogen titanate (H 2 Ti 3 O 7 ) and TiO 2 -B polymorph are potential surfaces identified experimentally in the last years, which need to be analyzed. To study their performance as surfaces for dye sensitized solar cells (DSSC), a set of dye adsorption configurations were evaluated on them, as model dye the small and organic catechol molecule was used. We have calculated adsorption geometry, energy, electronic transfer from dye to semiconductor adsorbent and frontier orbitals by means of density functional theory (DFT). Results show that vacancy-like defected H 2 Ti 3 O 7 (100) and TiO 2 -B (100) surfaces present favorable adsorption energies. Finally, an adequate energy level alignment make both surfaces prone to be adequate for direct electron transfer upon excitation, from catechol to the conduction band of the semiconductors, with bands located in the Visible region of the electromagnetic spectrum. Additionally, the band structure alignment indicates an increase in the open circuit voltage, in reference to I 2 /I 3 − redox pair potential. All these characteristics make hydrogen titanate (H 2 Ti 3 O 7 ) and TiO 2 -B polymorph promising for DSSC applications. [ABSTRACT FROM AUTHOR]

A combination of two first-principles electronic structure calculation methods in the framework of density-functional theory was applied to investigate the (0 0 1) α-Al 2 O 3 surface reconstruction and its structural, electronic, magnetic, and hyperfine properties when doped with Cd impurities at different depths from the surface. The SIESTA approach was used to obtain the equilibrium positions of all atoms and the Full-Potential Augmented Plane Wave plus local orbital (FP-APW+lo) method was employed in order to obtain the electronic structure at these equilibrium positions and all the other physical properties. For the most stable (0 0 1) α-Al 2 O 3 surface, we have demonstrated that the inclusion of the Cd atom at substitutional Al sites at and near the surface produces a ground state magnetic behavior. The largest principal component V 33 of the electric-field-gradient (EFG) tensor at the Cd atom localized just above the α-Al 2 O 3 terrace showed the same [0 0 1] orientation and a dominating p -character as Cd does when it is localized at bulk α-Al 2 O 3 , but exhibits an anomalous V 33 magnitude four times larger than its value in bulk. Just below the surface, the non symmetric structural relaxation around the Cd impurity is responsible for the strong change in the asymmetry, magnitude, and orientation of the EFG tensor. The changes in the hyperfine properties have been correlated with the modifications observed on the electronic charge density at the different Cd sites and on the p -states of the Cd-projected partial density of states. Accordingly, the significant differences on the hyperfine parameters showed for different depths suggest that 111 Cd probe-atoms used in Perturbed γ–γ Angular Correlation experiments could be used for evaluating geometrical and electronic distortions, particularly for positions quite close to the reconstructed surface, as well as contributing to studies of growth, adsorption, and diffusion of atoms in oxide surfaces and interfaces. [ABSTRACT FROM AUTHOR]

The aim of this work is to study the interaction of selected iron cluster impurities and a multivacancy graphene system, in terms of the structural distortion that the impurities cause as well as their magnetic response. While originally, the interaction has been limited to vacancies and isolated metallic atoms, in this case, we consider small iron clusters. This study was undertaken using Density Functional Theory (DFT) calculations. The influence of the iron impurities in the electronic structure of the vacant graphene system is discussed. The main conclusion of this work is that the presence of iron impurities acts lowering the magnetic signal due to the occurrence of spin pairing between carbon and iron, instead of enhancing the possible intrinsic carbon magnetism. [ABSTRACT FROM AUTHOR]

Mechanical properties of semiconductors: CdTe, ZnTe and CdTe alloyed with 2% and 5 at% of Zn have been calculated, using the computer code WIEN2k. The program uses the Density Functional Theory. The results show that increasing the amount of Zn, results in greater values of mechanical properties and contraction of the lattice parameter since replacement of Cd by Zn establish lower Zn-Te distance compared with Cd-Te. The behavior is different for the C 12 constant of Cd 0.90 Zn 0.10 Te, the shear and Young modulus of CdTe. While Poisson's ratio is constant. The calculated values for CdTe and ZnTe differ from the experimental values between 8% and 21%. The calculated values differ from others authors between 2% and 21%. There are no experimental data of the alloyed CdTe. Values of CdTe alloyed whit Zn are between the CdTe and ZnTe closest to the CdTe. Differences with data calculated by other authors are noticeable. [ABSTRACT FROM AUTHOR]

Highlights: [•] Low formation energy for ultrathin TiO2 (B) (001) bilayers. [•] Formation energy comparable with Anatase (101). [•] Formic acid is adsorbed in monodentate configuration through carbonyl group in dry TiO2 (B) (001). [•] TiO2 (B) (001) seems to be adequate for anchoring common dyes for solar cells applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • DFT + U calculations suggest C-doping of TiO 2 bronze is favorable on Ti and O-rich conditions. • DOS analysis shows the band gap is reduced when the C dopant replaces O atoms. • A shift towards the IR region could be expected after C-doping at O-sites. • Results suggest C-TiO 2 (B) could lead to a higher photocatalytic and electrochemical performance. Calculations based on the Density Functional Theory (DFT) were applied to study structural, electronic and optical properties of pure and C–doped TiO 2 (B) taking into account five different types of substitutional impurities. Our calculations indicate that the substitution of a C atom at an O site (C@O) is not only thermodynamically more favorable, but also independent of the growing conditions. The presence of impurity states in the band gap, along with a great reduction of the gap energy (E g) were obtained after C@O doping, which leads to an enhancement of the absorbance in the visible and IR spectrum caused partially by trapped holes and electrons that the introduction of the impurity induces. Additionally, our results showed that the substitution of a C atom at a Ti site (C@Ti) originated a significant change not only in the structural arrangement of the neighborhood of the impurity, but also on its electronic and optical behavior compared to the pure TiO 2 (B) model. [ABSTRACT FROM AUTHOR]

Abstract: In this work we performed an ab initio/Density Functional Theory (DFT) study of structural and electronic properties of the (001) α-Al2O3 surface. For this study we used two methods with different basis set: the Full-Potential Augmented Plane Wave plus local orbital (FP-APW+lo) and a linear combination of numerical localized atomic orbital basis sets, employing the WIEN2k code and the SIESTA code, respectively. In order to calculate the structural and electronic properties of the reconstructed surface, we calculated the final equilibrium atomic position with the SIESTA code and then the electric-field gradient (EFG) at Al sites was calculated with the FP-APW+lo code using the optimized positions. Using this procedure we found equilibrium structures with comparative lower energy than those obtained using only the FP-APW+lo method. The EFG tensor and the local structure for Al were studied as a function of the depth from the surface for the relaxed structures. We found that distances down to 6Å from the surface are sufficient to converge the EFG and the Al–O distances to bulk values. The predicted bulk EFG at the Al site is in good agreement with available experimental values. These results can be used for local probes purposes, e.g., in the case of doping, with important sensitivity for probes located close to the top of the surface, in particular for distances smaller than 6Å. [Copyright &y& Elsevier]

[Display omitted] • Stable C-doped bronze titania ultrathin sheets were simulated for the first time from DFT calculations. • Catechol adsorption energy on TiO 2 (B) slab models was enhanced through carbon introduction. • Calculated TDOS and spectra show an increase in light absorption after doping. • DFT results suggest that C doping could lead to a higher optoelectronic performance of TiO 2 (B). Doping with atom impurities is currently an attractive mechanism to enhance the optical absorption capacity of TiO 2 and other inorganic oxide semiconductors. In this work, the electronic and optical properties of carbon-doped TiO 2 (B) (1 0 0) ultrathin surfaces were investigated using density functional theory (DFT) calculations, with the aim of evaluating their potential as photoelectrode for dye-sensitized solar cells (DSSCs). Carbon impurities were introduced onto oxygen sites located in the proximity of the surface and catechol was employed as a sensitizer model, focusing our study mainly on the evolution of the semiconductor's electronic structure. The reduction of the band gap energy resulting from impurity states within the valence band of C-doped TiO 2 (B) was confirmed. Moreover, our findings suggest that C doping not only induces a stronger interaction between the catechol molecule and the surface but also, could increase the light absorption capacity of the material. Thus, carbon-doped TiO 2 (B) could act as a promising semiconductor for DSSCs and other photochemical systems. [ABSTRACT FROM AUTHOR]

Highlights • Optical and geometric features of multivacancy GQDs were studied using DFT calculations. • Square and pentagonal figures are important in the properties of such materials. • The configuration of the multivacancy is key for the geometric structure. • The differences between vacancies in graphene are likely to be related to non-periodicity. Abstract The optical properties and the geometric characteristics of multivacancy graphene quantum dots systems are studied using Density Functional Theory calculations, in a systematic way, in relation to the number of carbon atoms extracted and the relative configurations that could be present in the cluster. The way to characterize these configurations was using the complementary figure model -i.e. the figure formed by the carbon atoms extracted in order that the vacancy could be created-. The number of pentagonal or square figures formed after structure optimization, as well as their relative location, is found to be very relevant to determine the curvature level of the graphene quantum dot, but the occurrence of higher order cycles have a non-negligible role and cannot be ruled out. However, this occurrence is much dependent on the specific multivacancy to be studied and prevents to reach more accurate models that could allow the prediction of the magnitude of the curvature. We found unexpected instability in dendritic-like vacancies and we suggest that the non-periodic character of the graphene quantum dot, in contrast to graphene, would prevent such vacancies to be relaxed in a higher extension, causing this kind of systems to be less stable than, for example, zigzag complementary figures systems. [ABSTRACT FROM AUTHOR]

In this work we present the synthesis, structural, morphological, optical and electrochemical characterization of sodium titanate nanotubes (NaNT) obtained by hydrothermal means. According to our detailed structural study, we found that a Na 2 Ti 2 O 5 ·H 2 O layered crystalline phase with [TiO 5 ] pyramidal square base coordination, utilized as a building block of the nanotubes, explains satisfactorily the experimental results. This is a very important aspect, since the bibliography does not always provide structural information about titanate nanotubes. With respect to the formation mechanism we highlight the crucial role of the post treatment washing in the final crystalline structure of the nanotubes. Simulated X-rays powder diffraction patterns (XRPD), based on real size nanotubes models, were refined with experimental data. Building blocks for the NaNT model were inferred from computational simulations, by means of Density Functional Theory. The obtained tube's model characteristic dimensions were also consistent with SAXS and TEM analysis. In addition, our SAXS analysis suggested that the presence of humidity in the cavities of titanate nanotubes is progressively lost at the 80–100 °C temperature range, in good agreement with thermogravimetric analysis. Electrochemical impedance spectroscopy analysis for dried samples in the temperature range, studied under cooling conditions, revealed a single ionic transport mechanism, probably associated to the in-between [TiO 5 ] layers ion transport. However, a secondary process was observed for non-dried samples, during heating conditions, that could be associated to the ionic transport along the water filled tube's cavity, consistent with SAXS analysis. In summary, this work shows an integral approach, through theory and experiment, in order to understand the effect of the structure on the physical and electronic properties of the system. • Crystalline phase Na 2 Ti 2 O 5 ·H 2 O as building block for sodium titanate nanotube. • Morphological and structural characterization of NaNT. • Computational simulation of structural, vibrational and electronical properties. • Two different sodium transport characterization in NaNT. [ABSTRACT FROM AUTHOR]

Abstract In this work we present the comprehensive design of lithium titanate nanotubes (LiTNT) as semiconductors for DSSC photoanodes. The synthesis and characterization of Li 1.82 Na 0.18 Ti 3 O 7.nH 2 O nanotubes was performed and a prototype of cell using this material was assembled. The cell exhibited a 7.7% efficiency and a relatively high open circuit voltage, Voc = 0.72 V. In comparison with previously obtained hydrogen titanate nanotubes (HTNT), improvements have been achieved, like better charge carriers' lifetime and lower series resistance. In order to study this system, we carried out previous DFT simulations for this lithium titanate nanotubes through different model's complexity levels which were able to correctly predict its properties. Due to the improvements achieved this system would encourage further studies with the aim to explore its potential for solar cells applications. [ABSTRACT FROM AUTHOR]

[Display omitted] • The doped systems were found stables and with voltages' promising values. • The electron charge transfer is from the Li atom to the hydrogen titanate. • The stability of Li-atoms sites was confirmed by MLFF-AIMD. • PhDOS show the presence of H and O peaks in high frequencies for these systems. • Thermodynamic study of Li-H 2 Ti 3 O 7 shows stable and promising features. We performed Density Functional Theory calculations with Hubbard methodology (DFT + U) in order to study Li intercalation in H 2 Ti 3 O 7 and the electronic and thermodynamic properties of this doped system. The calculated voltages for the three doped systems considered were found to be stable and with promising values. Their electronic structure presented a small magnetic moment induced due to the asymmetry present in the spin up and spin down contribution to the densities of states. Also, the systems present a type-n semiconductor behaviour. A charge transfer of 0.7e- from Li to titanate was observed. Phonon densities of states show the presence of H and O peaks at high frequencies in these systems. A novel theoretical thermodynamic study on Li intercalation in this titanate was performed, finding that the doped systems have stable and promising properties. The calculated bulk's Gibbs free energy difference was of −252 kJ·mol−1. The Nudged Elastic Band (NEB) methodology and on-the-fly force field machine learning (MLFF) from ab initio molecular dynamics (AIMD) were applied to determine the stability sites for Li. From selected diffusion paths for Li, we found that there is one in the structure with an energy barrier of 0.33 eV. Consequently, this study presents innovative and significant results as a guide for future theoretical and experimental works on this potentially Li-ion battery anode material. [ABSTRACT FROM AUTHOR]

In this work an extensive characterization of Co doped Cu 2 O thin films grown by electrochemical deposition is presented. The doped films showed ferromagnetic behavior, with impressive Curie temperature up to 700 K. Undoped samples also presented magnetic moments at room temperature, but much reduced when compared to doped ones. The observed magnetism in undoped and doped samples was taken as an indicative of a defect-mediated ferromagnetism. Moreover, the sample magnetization was reduced as a consequence of a decreasing in defect density due to thermal annealing. Polarization-dependent X-ray absorption measurements demonstrated that oxygen derived states are the source of the observed magnetic moment and its magnetic dichroism depends on the amount of point defects. Structural, optical and electrical characterization provides information that confirms the incorporation of Co atoms in the Cu 2 O lattice, without the formation of secondary segregated Co phases. In addition, Electron Paramagnetic Resonance and Glow Discharge Optical Emission Spectroscopy measurements reject the existence of contaminants in the films, dismissing them as the source for the observed magnetism. Computational calculations have shown that Co doping shall locally increases the amount of defects, such as interstitial O, leading to highly oxidized regions from where the unpaired spin arises. This situation generates a picture similar to the magnetic polaron theory, but with the dopant ion pinning the defects. [ABSTRACT FROM AUTHOR]

[Display omitted] • Structural characterization Iron doped Na 2 Ti 2 O 5 ·H 2 O titanate nanotube. • Morphological and structural characterization of Fe doped titanate nanotube. • Computational simulations of structural, vibrational and optical properties. • Red shift in the band gap of about 0.2 eV upon iron doping. In this work we present the synthesis, optical and electrical characterization of nanoparticles of iron doped anatase and iron doped sodium titanate high aspect ratio nanostructures (Na 2 Ti 2 O 5 ·H 2 O). Our study focused mainly in the study of the electronical structure and the derived properties of the dielectric function by DFT (Density Functional Theory) means and their relationship with experimental measurements of optical band gap and electric impedance spectroscopy. Also, structural and morphological characterizations of the systems were carried on by X-ray powder diffraction, high resolution transmission electron microscopy and Raman spectroscopy. It was possible for the doped nanostructures to observe a slight red shift in the band gap of about 0.2 eV and an order of magnitude decrease in the global resistance in the doped system. [ABSTRACT FROM AUTHOR]

• There is a slightly higher stability of Li in the surfaces than in the bulk. • The intercalation of Li generates a small spin polarization. • A charge transfer occurs from Li to the nearest Ti and O atoms. • Li atoms prefer to diffuse throughout the widest channels present in the surfaces. • The (001) surface presents lower activation energy than the (100) surface. TiO 2 (B) has potential as an anode material for Li-ion batteries. Although theoretical and experimental studies related to the intercalation of Lithium (Li) in TiO 2 (B) already exist, to the best of our knowledge there are no studies in the open literature related to Li intercalation in low-index surfaces of this oxide phase. Therefore, we study the intercalation of Li in the (100) and (001) surfaces of TiO 2 (B) using Density Functional Theory (DFT). The DFT + U Hubbard methodology was included to consider the strong correlation of the "d" electron states of the transition metal. Electronic densities of states of the surfaces were analyzed in the diluted limit concentration of Li. We found a small-induced magnetic moment present. The diffusion of Li atoms in the surfaces was studied using the Nudged Elastic Band (NEB) method. Our results indicated that the Li intercalation in the (100) and the (001) surfaces is a favorable process. Moreover, we found diffusion pathways energetically stables for both surfaces. Calculations of charge density difference with Li intercalated in the energetically stable positions on the surfaces indicate that the charge density on Li is a local phenomenon and a charge transfer occurs from Li to the nearest Ti and O atoms. [ABSTRACT FROM AUTHOR]

In this work, we made a review about the application of Raman spectroscopy for quality control of honey and other food samples. Simultaneously, it was carried out a new research evaluating silver nanoparticles (AgNPs) obtained by green synthesis for detection of the antibiotic Oxytetracycline (OTC), through Surface Enhanced Raman Spectroscopy (SERS). Glucose was used as reducing and capping agent in the formation of AgNPs in alkaline media. The frequencies found, belonging to the antibiotic at 20, 15, 10 and 5 ppb, could be visibly differentiated from those corresponding to honey, being unnecessary to perform any extraction procedure or tedious manipulation of the sample. Theoretical frequencies were obtained by Density Functional Theory calculations and compared with the normal modes from SERS measures, founding an excellent agreement between them. The analysis shows a preference for the adsorption of OTC on silver cluster through oxygen atoms. • Silver nanoparticles (AgNPs) could be successfully synthesized using d -glucose. • Surface Enhancement Raman Scattering by AgNPs shows strong oxytetracycline peaks. • Peaks from oxytetracycline in honey samples could be adequately identified. • Experimental 596, 780, 797, 865, 1015 cm−1 peaks match with DFT calculated values. [ABSTRACT FROM AUTHOR]