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Nonlinear optical response of Li~ n ~ClK ( n = 1–6) superalkali clusters by Şükrü Şentürk; Yavuz Ekincioğlu; Ümit Doğan is a Chemistry article available to read on EtoBox.

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## Abstract The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic Li~__n__~ClK (__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 Li~__n__~ClK (__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 (__β__ ~o~) values are in the range of 1.56 × 10^4^ − 4.33 × 10^4^ au while the second static hyperpolarizability vary within 2.47 × 10^6^ au to 13.9 × 10^6^ au for the Li~__n__~ClK (__n__ = 1–6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the Li~5~ClK is transparent in the deep UV region (__λ__ < 300 nm) among the superalkalis indicating that the Li~5~ClK superalkali can be a candidate structure as new member of NLO materials.

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Author

Şükrü Şentürk; Yavuz Ekincioğlu; Ümit Doğan

Publisher

Walter de Gruyter GmbH

Published

2023

Field

Chemistry (Physical Sciences)