All-atom ab initio energy minimization of the kaolinite crystal structure

被引：0

作者：

Hobbs, JD ^{[1
]}

Cygan, RT ^{[1
]}

Nagy, KL ^{[1
]}

Schultz, PA ^{[1
]}

Sears, MP ^{[1
]}

机构：

[1] SANDIA NATL LABS, DEPT GEOCHEM, ALBUQUERQUE, NM 87185 USA

来源：

AMERICAN MINERALOGIST | 1997年 / 82卷 / 7-8期

关键词：

D O I：

暂无

中图分类号：

P3 [地球物理学]; P59 [地球化学];

学科分类号：

0708 ; 070902 ;

摘要：

Calculations that minimize the energy and optimize the geometry of all atomic coordinates for two proposed kaolinite crystal structures were performed using a first-principles, quantum chemical code based on local density functional theory. All calculations were performed using published unit-cell parameters. Inner- and interlayer H atom positions agree well with those determined by Bish (1993) from neutron diffraction data and confirm a unit cell with C1 symmetry.

引用

页码：657 / 662

页数：6

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