Intermolecular interaction in density functional theory: Application to carbon nanotubes and fullerenes

被引：66

作者：

Dappe, Y. J. ^{[1
]}

Ortega, J. ^{[2
]}

Flores, F. ^{[2
]}

机构：

[1] Inst Phys & Chim Mat Strasbourg, F-67034 Strasbourg 2, France

[2] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain

来源：

PHYSICAL REVIEW B | 2009年 / 79卷 / 16期

关键词：

carbon nanotubes; density functional theory; encapsulation; fullerenes; graphite; LCAO calculations; localised states; molecular electronic states; perturbation theory; van der Waals forces; VAN-DER-WAALS; MOLECULAR-DYNAMICS SIMULATIONS; BODY PERTURBATION-THEORY; ORBITAL THEORY; FORCES; MODEL; 1ST-PRINCIPLES; CHEMISORPTION; POTENTIALS; ENERGIES;

D O I：

10.1103/PhysRevB.79.165409

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A theoretical study of weak interactions in graphitic materials such as carbon nanotubes (CNTs), fullerenes, and graphene is presented here. Based on a localized orbital density-functional theory formalism, our treatment which has already been applied for graphene-graphene interaction describes independently the weak chemical as well as the van der Waals interactions with high accuracy. The weak chemical interaction is described in the frame of the linear combination of atomic orbital S-2 model based on a weak overlap expansion, and the van der Waals interaction is treated in the dipolar approximation, taking into account virtual transitions of high energy. This formalism is applied here to the case of lateral interaction between CNTs, C-60 dimers, adsorption of C-60 on graphene and CNT, and encapsulation of C-60 and CNT. The power law of the interaction is analyzed, and useful parameters such as C-6 coefficients and an exponential model for the "chemical" interaction are extracted. Beyond the study of graphitic materials, this work opens interesting perspectives in the analysis of weakly bonded metal/organics interfaces.

引用

页数：10

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