2026-10-29T21:26:02Zhttps://bayburt-rdlopen.rawdatalibrary.net/oai/request

oai:bayburt-rdlopen.rawdatalibrary.net:bayburt/116652026-10-29T19:41:53Zopenairedrivercom_bayburt_10000col_bayburt_10001com_bayburt_10010col_bayburt_10222

Nonlinear optical response of LinClK (n = 1–6) superalkali clustersŞentürk, ŞükrüEkincioğlu, YavuzDoğan, Ümitelectronic structurenonlinear optical responsestabilitysuperalkaliThe 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 (o) 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 ( < 300 nm) among the superalkalis indicating that the Li5ClK superalkali can be a candidate structure as new member of NLO materials.Walter de Gruyter GmbH2024Articlehttps://rdlopen.rawdatalibrary.net/r/bayburt/11665https://doi.org/10.1515/zna-2023-01770932-0784enZeitschrift fur Naturforschung - Section A Journal of Physical Sciencesinfo:eu-repo/semantics/openAccessinfo:eu-repo/semantics/articlehttps://bayburt-rdlopen.rawdatalibrary.net/tr/items/bayburt/11665