Nonlinear optical response of LiClK (n = 1–6) superalkali clusters.
The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic LiClK (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 LiC...
| Publicado en: | Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences Vol. 79; no. 2; pp. 101 - 116 |
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| Autores principales: | , , |
| Formato: | Artículo |
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De Gruyter
Feb2024
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| Acceso en línea: | Ver este registro en EBSCOhost |
| fields | @attributes: recordID: 1 pdfLink: plink: https://search.ebscohost.com/login.aspx?direct=true&db=hlh&AN=175445339&site=ehost-live header: @attributes: shortDbName: hlh uiTerm: 175445339 longDbName: Humanities International Complete uiTag: AN controlInfo: bkinfo: jinfo: jid: 09320784 FL07 jtl: Zeitschrift für Naturforschung Section A: A Journal of Physical Sciences issn: 09320784 maglogo: N pubinfo: dt: Feb2024 vid: 79 iid: 2 pid: 1734 pub: De Gruyter artinfo: ui: 175445339 10.1515/zna-2023-0177 ppf: 101 ppct: 15 formats: tig: atl: Nonlinear optical response of LiClK (n = 1–6) superalkali clusters. aug: au: Şentürk, Şükrü Ekincioğlu, Yavuz Doğan, Ümit affil: Department of Physics, Dumlupınar University, 43100, Kütahya, Türkiye Department of Opticianry, Bayburt University, 69000, Bayburt, Türkiye su: Excess electrons Density functional theory Ionization energy Molecular polarizability sug: subj: Excess electrons Density functional theory Ionization energy Molecular polarizability keyword: electronic structure nonlinear optical response stability superalkali ab: The geometrical structures, stabilities, electronic properties and nonlinear optical response of the halogen doped bimetallic LiClK (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 LiClK (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) values are in the range of 1.56 × 10 − 4.33 × 10 au while the second static hyperpolarizability vary within 2.47 × 10 au to 13.9 × 10 au for the LiClK (n = 1–6) superalkalis that are slightly higher than the nonlinear optical response of halogen doped monometallic clusters. More importantly, the LiClK is transparent in the deep UV region (λ < 300 nm) among the superalkalis indicating that the LiClK superalkali can be a candidate structure as new member of NLO materials. pubtype: Academic Journal doctype: Article src: R language: English refInfo: copyright: @attributes: flag: Y dt: @attributes: year: 2024 holdings: @attributes: islocal: N |
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