Ab initio density functional theory applied to the structure and proton dynamics of clays

被引:34
作者
Benco, L
Tunega, D
Hafner, J
Lischka, H
机构
[1] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria
[2] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria
[3] Slovak Acad Sci, Inst Inorgan Chem, SK-84236 Bratislava, Slovakia
[4] Univ Vienna, Inst Theoret Chem & Mol Strukfurbiol, A-1090 Vienna, Austria
基金
奥地利科学基金会;
关键词
D O I
10.1016/S0009-2614(00)01412-3
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
Ab initio molecular dynamics and total energy calculations are combined to determine the orientation of hydroxyl groups and to localize the components of the vibrational spectra of dickite. The inner hydroxyl and one inner-surface hydroxyl form a horizontally oriented pair producing high-frequency components in the region of the O-H stretching. Other two hydroxyls make interlayer contacts and produce two down-shifted stretching bands, (C) 2001 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:479 / 484
页数:6
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