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The coverage-dependent behavior of p-methoxyacetophenone on the clean Si(001) surface was followed using X-ray photoelectron spectroscopy and supporting density functional theory calculations. Unlike other multifunctional organic molecules, this compound exhibits a high selectivity of adsorbate species formation by forming only two distinct adsorbate structures at low coverage, with a third configuration forming at high coverages. At low coverage, surface chemisorption is driven by methoxy group dissociation. However, at high coverage, the surface footprint required for this process is no longer available, leading to the formation of less thermodynamically stable adsorbates that are datively bonded to the surface with a smaller footprint. This coverage-dependent but well-defined behavior is promising in designing functional organic–inorganic interfaces on silicon.

This study investigates the adsorption and thermal transformations of a bicyclic tertiary amine, triethylenediamine, on the clean Si(100)-2 × 1 surface. Below room temperature, triethylenediamine adsorption leads to the formation of a strong dative bond between one of the nitrogen atoms of this compound and the silicon surface. In contrast to previously studied amines, the datively adsorbed triethylenediamine features a second tertiary amine entity that is not bonded to the surface, with a lone pair orbital that is directed away from the surface and is available for further reactions. The thermal chemistry and electronic properties of triethylenediamine on silicon are studied using thermal desorption spectroscopy, infrared spectroscopy, and X-ray photoelectron spectroscopy. Near-edge X-ray absorption fine structure measurements are utilized to clarify the geometry of the adsorbates at room temperature. Density functional theory calculations are used to describe the binding geometry and electronic properti...

It is now well established that an isolated C-defect on the Si(001) surface corresponds to a dissociated water molecule with the H and OH species bonded to silicon atoms on the same side of two adjacent surface dimers. In this paper we show that there are two distinct types of such C-defects at both low temperature (∼100 K) and room temperature. These defects differ in the buckling orientation of the Si–Si dimers adjacent to the defect and/or the distribution of their localized electron spins. Changes in the buckling configuration of the bare Si–Si dimers neighboring the defect modifies the interaction between its dangling bonds and the surface and leads to significant variations in the defect charge density distributions.

The attachment of organic molecules to semiconductor surfaces and their measurement using scanning tunneling microscopy and spectroscopy (STM/STS) is considered to be a potential route toward conductance measurements of single molecules with known structural and electronic configuration. Here, we investigate a model system—acetophenone on Si(001)—and demonstrate that this adsorbate can be manipulated using the STM such that it adopts a configuration where it stands upright with a free-standing phenyl ring and strong Si–O linkage to the substrate. For the structural identification we combine STM imaging with density functional theory (DFT) calculations to describe the adsorbate structures that were observed in our experiments and the reaction pathways that link them; of these the upright configuration is the most thermodynamically stable. The chemical structure of the upright configuration suggests that π-conjugation within the adsorbate extends to the silicon surface resulting in strong hybridization of t...

Quantum confinement effects on the electronic structure of thin Ge(001) slabs with one clean and one H-terminated surface are discussed based on density functional theory calculations for periodic ...