DENSITY FUNCTIONAL CALCULATION OF TRANSITION-METAL CLUSTER ENERGY SURFACES

被引：10

作者：

BEZNOSJUK, SA

DAJANOV, RD

KULDJANOV, AT

机构：

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1990年 / 38卷 / 05期

关键词：

D O I：

10.1002/qua.560380510

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 quantum field mechanics of an electron subsystem in 3D physical space as the topology of compact atomic clusters with spontaneously broken local canonical symmetry is used for investigation of different types of microdefects in the condensed state of transition metals. The theory is illustrated with results of calculation of small compact Fe(n) clusters (n = 2,6,14).

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页码：691 / 698

页数：8

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