Structural models of fluorine-graphite intercalation compounds from density functional theory

被引：26

作者：

Bettinger, HF ^{[1
]}

Kudin, KN

Scuseria, GE

机构：

[1] Ruhr Univ Bochum, Lehrstuhl Organ Chem 2, D-44780 Bochum, Germany

[2] Rice Univ, Dept Chem, Houston, TX 77251 USA

[3] Rice Univ, Ctr Nanoscale Sci & Technol, Houston, TX 77251 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2004年 / 108卷 / 15期

关键词：

D O I：

10.1021/jp0310854

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：

Density functional theory computations employing periodic boundary conditions and basis sets up to polarized double-xi quality indicate that the stage 1 C3F graphite intercalation compound might have a structure with nonplanar arrangement of carbon atoms and a significantly shorter "semi-ionic" C-F bond (1.43-1.49 Angstrom) than estimated earlier (2.1-2.2 Angstrom).

引用

页码：3016 / 3018

页数：3

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