期刊
INORGANIC CHEMISTRY COMMUNICATIONS
卷 112, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.inoche.2019.107692
关键词
Transition metals; B-40 fullerene; Energy gap, work function; First hyperpolarizability
资金
- Shahid Chamran University of Ahvaz [SCU.SC98.285]
The newly found B-40 is the first experimentally observed all-boron fullerene. The electronic (energy gap and work function) as well as electrical properties (first hyperpolarizabilities) of first row transition metals decorated B-40 fullerene were explored using DFT calculations. The transition metals are decorated above the hexagonal and heptagonal rings of B-40 fullerene. The findings demonstrate that transition metals can remarkably decrease the HOMO-LUMO energy gap and work function values. The obtained interaction energy values indicate that the transition metals interaction with heptagonal ring is much stronger than hexagonal one. The greatest amount of first hyperpolarizability (beta(0)) belongs to the interaction cobalt metal with heptagonal ring of B-40 with beta(0) = 1.35 x 10(5) au. The conventional two-level model through TD-DFT calculations is considered to get better insights into how transition metals decoration influences on the first hyperpolarizability of B-40 fullerene.
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