PALLADIUM-GRAPHITE INTERACTION POTENTIALS BASED ON 1ST-PRINCIPLES CALCULATIONS

被引：16

作者：

TOMANEK, D ^{[1
]}

ZHONG, W ^{[1
]}

机构：

[1] MICHIGAN STATE UNIV, CTR FUNDAMENTAL MAT RES, E LANSING, MI 48824 USA

来源：

PHYSICAL REVIEW B | 1991年 / 43卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.43.12623

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use ab initio total-energy calculations to derive an interaction potential between Pd and graphite. A parametrized form of the potential, inspired by density-functional theory, is presented for use in molecular-dynamics simulations and the interpretation of atomic-force-microscopy images of graphite.

引用

页码：12623 / 12625

页数：3

共 19 条

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