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Nonlinear optical response of LinClK (n = 1–6) superalkali clusters.
- Source :
-
Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences . Feb2024, Vol. 79 Issue 2, p101-115. 15p. - Publication Year :
- 2024
-
Abstract
- The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic LinClK (n = 1–6) clusters were studied within the density functional theory. Based on the dissociation energy, second order energy difference and GH-L (HOMO-LUMO gap), the LinClK (n = 2, 4, 6) clusters are more stable. According to their ionization energies, the clusters can be classified as a superalkali. From the NBO analysis, the clusters are excess electron systems. The obtained first static hyperpolarizability (βo) values are in the range of 1.56 × 104 − 4.33 × 104 au while the second static hyperpolarizability vary within 2.47 × 106 au to 13.9 × 106 au for the LinClK (n = 1–6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the Li5ClK is transparent in the deep UV region (λ < 300 nm) among the superalkalis indicating that the Li5ClK superalkali can be a candidate structure as new member of NLO materials. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 09320784
- Volume :
- 79
- Issue :
- 2
- Database :
- Academic Search Index
- Journal :
- Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences
- Publication Type :
- Academic Journal
- Accession number :
- 175445339
- Full Text :
- https://doi.org/10.1515/zna-2023-0177