Physisorption of N2 on graphene platelets:: An ab initio study

被引：20

作者：

Zhechkov, L ^{[1
]}

Heine, T ^{[1
]}

Seifert, G ^{[1
]}

机构：

[1] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 06期

关键词：

physisorption; PHAs; nitrogen; weak; interactions;

D O I：

10.1002/qua.20895

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 interaction of molecular nitrogen with selected polycyclic aromatic hydrocarbons (FAHs), i.e., benzene, naphthalene, anthracene, pentacene, coronene, and triphenylene, is investigated. The energetically most favorable orientation of N-2 is parallel to the PAH, with a distance of 3.2 angstrom, independent on shape and size of the investigated PAHs. An interaction energy of 10-17 kJ mol(-1), depending on PAH size, shape and adsorption position, is calculated using Moller-Plesset perturbation theory. A value of 17.7 kJ mol(-1) is obtained by extrapolation to infinite graphene. Hence, N-2 is physisorbed 2-3 times stronger than H-2 on PAHs. (c) 2005 Wiley Periodicals, Inc.

引用

页码：1375 / 1382

页数：8

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