Structure and Stability of Endohedral X@C60F, X@C60F2 (X = N, H), and (H@C60)2

被引：3

作者：

Jia, Jianfeng ^{[1
]}

Wu, Hai-Shun ^{[1
]}

Xu, Xiao-Hong ^{[1
]}

Zhang, Xian-Ming ^{[1
]}

Jiao, Haijun ^{[2
]}

机构：

[1] Shanxi Normal Univ, Sch Chem & Mat Sci, Linfen 041004, Peoples R China

[2] Univ Rostock, Leibniz Inst Katalyse eV, D-18059 Rostock, Germany

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2010年 / 114卷 / 17期

关键词：

ELECTRON-PARAMAGNETIC-RESONANCE; NOBLE-GAS ATOMS; METAL ATOMS; FULLERENES N-AT-C-60; SPECTRAL PROPERTIES; MAGNETIC-PROPERTIES; CHEMICAL-SHIFT; C-60; CAGE; COMPLEXES;

D O I：

10.1021/jp909808g

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 structure and stability of endohedral X@C60Fn (X = N, H; n = 1, 2) and (H@C-60)(2) are computed at the B3LYP level of density functional theory. The most stable N@C60F has one endo N C bond, while N@C60F2 favors nitrogen atom at the cage center. Both H@C60F and H@C60F2 favor isomers with one endo C H bond. The most stable dimer structure, (H@C-60)(2), has one intercage C-C bond and two endo C-H bonds, and is stable below 650 K, but dissociates above 650 K.

引用

页码：7558 / 7562

页数：5

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