Influence of endohedral confinement of atoms on structural and dynamical properties of the C60 fullerene

被引：6

作者：

Etindele, A. J. ^{[1
,2
]}

Maezono, R. ^{[3
]}

Melono, R. L. Melingui ^{[2
]}

Motapon, O. ^{[2
,4
]}

机构：

[1] Univ Yaounde I, Dept Phys, ENS, POB 47, Yaounde, Cameroon

[2] Univ Douala, LPF, UFD Math Informat Appl & Phys Fondamentale, BP 24157, Douala, Cameroon

[3] JAIST, Asahidai 1-1, Nomi, Ishikawa 9231292, Japan

[4] Univ Maroua, Fac Sci, BP 814, Maroua, Cameroon

来源：

CHEMICAL PHYSICS LETTERS | 2017年 / 685卷

关键词：

Endofullerene; Infrared spectra; Charge transfer; Electron energy loss spectroscopy; Plasma frequency; NOBLE-GAS ATOMS; PHOTOIONIZATION; SPECTROSCOPY; LI-AT-C-60; RESONANCES; VIBRATIONS; COMPLEXES; RAMAN; C60;

D O I：

10.1016/j.cplett.2017.07.074

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：

The influence of encapsulated atoms in the structural and dynamical properties of C-60 in A@C-60 complexes is studied in the framework of the Density Functional Theory using Density of states and the theoretical Electron Energy Loss Spectroscopy. It is shown that C-60 preserves its spherical geometry no matter the equilibrium position of the encapsulated atom. The Infrared and Raman spectra of the H@C-60, He@C-60 and Ne@C-60 complexes are found not to differ significantly from that of C-60 whereas those for Li@C-60 and Na@C-60 exhibit more peaks. The analysis shows that the changes on the cage properties come from inside it. (C) 2017 Elsevier B.V. All rights reserved.

引用

页码：395 / 400

页数：6

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