First principles study of isotope effect in hydrogen-bonded K3H(SO4)(2): I- stable structures

Authors
Suwa, Y Yamauchi, J Kageshima, H Tsuneyuki, S
Citation
Y. Suwa et al., First principles study of isotope effect in hydrogen-bonded K3H(SO4)(2): I- stable structures, MAT SCI E B, 79(1), 2001, pp. 31-44
Citations number
36
Categorie Soggetti
Apllied Physucs/Condensed Matter/Materiales Science","Material Science & Engineering
Journal title
MATERIALS SCIENCE AND ENGINEERING B-SOLID STATE MATERIALS FOR ADVANCED TECHNOLOGY
ISSN journal
09215107 → ACNP
Volume
79
Issue
1
Year of publication
2001
Pages
31 - 44
Database
ISI
SICI code
0921-5107(20010104)79:1<31:FPSOIE>2.0.ZU;2-5
Abstract
The first principles calculations for K3H(SO4)(2) (KHS) system are performe d in order to determine its stable structure in the presence of the hydroge n or the deuterium in its hydrogen bond, and to discuss the origin of the l arge isotope effect in the KHS system. As a result, a reasonable value of t he antiferroelectric interaction energy is obtained. It is also found that the position of the hydrogen is closer to the center of the hydrogen bond t han that of the deuterium, based on the calculated results of the proton-po sition dependence of the oxygen-oxygen distance and on the experimental fac t that the oxygen-oxygen distance in K3D(SO4)(2) (DKHS) is larger than that in KHS. (C) 2001 Elsevier Science S.A. All rights reserved.