LATTICE-CONSTANTS AND FORCE CONSTANTS FOR IRON, NICKEL, AND COPPER FROM ORBITAL ENERGIES ADDED TO PAIRWISE ATOMIC REPULSIONS IN CLUSTER MODELS

被引：2

作者：

ANDERSON, AB

机构：

[1] YALE UNIV,DEPT CHEM,NEW HAVEN,CT 06520

[2] UNIV CALIF SANTA BARBARA,DEPT CHEM,SANTA BARBARA,CA 93106

来源：

CHEMICAL PHYSICS LETTERS | 1979年 / 61卷 / 02期

关键词：

D O I：

10.1016/0009-2614(79)80669-7

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：

A theory combining electrostatic forces and one-electron molecular orbital energies is used to determine the bulk lattice and nearest neighbor stretching force constants for α-Fe using 9- and 15-atom models. While 13-atom clusters do not produce bulk bond lenghts for bcc, Ni and Cu, 9-atom bcc clusters produce close estimates. © 1979.

引用

页码：388 / 390

页数：3

共 14 条

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