The energetical, electronic and optical properties of the intermetallic fullerene Fe@C60

被引：4
作者：
Shunaev, Vladislav V. [1 ]
Pincak, Richard [1 ,2 ,3 ]
Glukhova, Olga E. [1 ,4 ]
机构：
[1] Saratov NG Chernyshevskii State Univ, Dept Phys, Saratov 410012, Russia
[2] Slovak Acad Sci, Inst Expt Phys, Watsonova 47, Kosice 04353, Slovakia
[3] Joint Inst Nucl Res, Bogoliubov Lab Theoret Phys, Dubna 141980, Moscow Region, Russia
[4] Sechenov Univ, Inst Bion Technol & Engn, Moscow 119991, Russia
来源：
COMPUTATIONAL AND THEORETICAL CHEMISTRY | 2022年 / 1214卷
关键词：
Intermetallic fullerene; Charge transfer; Ehrenfest molecular dynamics; UV -visible absorption spectrum; C-60; FRAGMENTATION; PERFORMANCE; IONIZATION; SPECTRA;
D O I：
10.1016/j.comptc.2022.113784
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
Understanding the charge transfer pathway and ionization behavior of fullerenes is one of the main conditions for its broad application in batteries. In this paper we observed the possibility to enhance and to control charge transfer by encaging Fe atom inside the carcass of single unit of fullerene C60 in gas phase. By quantum chemical methods it was shown that inside the C60 the Fe atom could be located in three potential wells that determined Fermi level, energy gap and electronic absorption spectrum of the Fe@C60 composite. The influence of external electric field in the range of 0.1 divided by 0.5 V/angstrom on behavior of the Fe atom inside the fullerene C60 was studied by means of Ehrenfest molecular dynamics. The regularities of charge transfer depending on the initial potential well of the Fe atom were revealed.
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页数：5
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