Lattice match in density functional calculations:: ice Ih vs. β-AgI

被引：51

作者：

Feibelman, Peter J. ^{[1
]}

机构：

[1] Sandia Natl Labs, Albuquerque, NM 87185 USA

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2008年 / 10卷 / 32期

关键词：

D O I：

10.1039/b808482n

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：

Density functional optimizations of the crystal parameters of ice Ih and beta-AgI imply lattice mismatches of 4.2 to 7.9%, in a survey of eight common, approximate (non-hybrid) functionals, too large to allow a meaningful contribution from Density Functional Theory to the discussion of the significance of lattice match in ice nucleation.

引用

页码：4688 / 4691

页数：4

共 44 条

[1]

[Anonymous], 2006, I GEOLOGICAL NUCL SC

[2] Functional designed to include surface effects in self-consistent density functional theory [J].