1ST PRINCIPLES DETERMINATION OF THE INTERATOMIC FORCE-CONSTANT TENSOR OF THE FULLERENE MOLECULE

被引：100

作者：

QUONG, AA

PEDERSON, MR

FELDMAN, JL

机构：

[1] Naval Research Laboratory, Complex Systems Theory Branch, Washington

来源：

SOLID STATE COMMUNICATIONS | 1993年 / 87卷 / 06期

关键词：

D O I：

10.1016/0038-1098(93)90591-A

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

We have determined the full force constant tensor (Hessian) of the fullerene molecule, C60 from first principles. From our all-electron density functional code, the forces on all of the atoms are calculated for different displacements of a single atom. Using finite differences and the symmetry operations of the molecule, the full matrix is determined. Diagonalization of the dynamical matrix yields the vibrational modes, which are in excellent agreement with experiment, The range and nature of the force constant tensor will be presented.

引用

页码：535 / 539

页数：5

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