Systematic prediction of crystal structures

被引：47

作者：

Winkler, B

Pickard, CJ

Milman, V

Thimm, G

机构：

[1] Univ Kiel, Inst Geowissensch, Inst Mineral, D-24098 Kiel, Germany

[2] MSI, Cambridge, England

[3] Nanyang Technol Univ, Sch MPE, Singapore 2263, Singapore

来源：

CHEMICAL PHYSICS LETTERS | 2001年 / 337卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(01)00126-9

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 generally applicable and systematic prediction of crystal structures and their properties has been an important goal of crystallography and materials science. Here we present such a general and systematic approach. This approach is based on a combination of graph theory with quantum mechanics. As an application, structures, properties and relative stabilities of small hypothetical carbon polymorphs with up to six atoms per unit cell are presented. (C) 2001 Elsevier Science B.V. All rights reserved.

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页码：36 / 42

页数：7

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