期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 305, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molliq.2020.112875
关键词
Nonlinear optics; C-20 fullerene; Alkaline earth metals; Multiple doping
资金
- Higher Education Commission of Pakistan under NRPU project [5309]
In the current study, the NLO response of single and multi-doped M@C-20 (M = Be, Mg and Ca) fullerenes is investigated. Electronic and NLO properties of C-20 fullerene are enhanced with increasing number of doped metal atoms. Doping of single and multi-atoms on/in C-20 fullerene significantly reduces the HOMO-LUMO gap of C-20 fullerene. Density of state (DOS) analysis illustrates generation of new states which are responsible for decrease in H-L gap. Ca-5@C-20 complex has the lowest HOMO -> LUMO of 1.40 eV and strong interaction energy of -99.02 kcal mol(-1). In all newly designed complexes, charge is transferred from metal to C-20 fullerene. The largest first hyperpolarizability of 6.5 x 10(7) au is observed for Ca-5@C-20 complex. The hyperpolarizability values are also rationalized through two-level model analysis. This study will promote research to design nanomaterials with enhanced electronic and optical properties. (C) 2020 Elsevier B.V. All rights reserved.
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