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

Yuji Suwa; Jun Yamauchi; Hiroyuki Kageshima; Shinji Tsuneyuki

doi:10.1016/S0921-5107(00)00539-0

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

Yuji Suwa, Jun Yamauchi, Hiroyuki Kageshima, Shinji Tsuneyuki

Research output: Contribution to journal › Article › peer-review

10 Citations (Scopus)

Abstract

The first principles calculations for K₃H(SO₄)₂ (KHS) system are performed in order to determine its stable structure in the presence of the hydrogen or the deuterium in its hydrogen bond, and to discuss the origin of the large isotope effect in the KHS system. As a result, a reasonable value of the antiferroelectric interaction energy is obtained. It is also found that the position of the hydrogen is closer to the center of the hydrogen bond than that of the deuterium, based on the calculated results of the proton-position dependence of the oxygen-oxygen distance and on the experimental fact that the oxygen-oxygen distance in K₃D(SO₄)₂ (DKHS) is larger than that in KHS.

Original language	English
Pages (from-to)	31-44
Number of pages	14
Journal	Materials Science and Engineering B: Solid-State Materials for Advanced Technology
Volume	79
Issue number	1
DOIs	https://doi.org/10.1016/S0921-5107(00)00539-0
Publication status	Published - 2001 Jan 4
Externally published	Yes

ASJC Scopus subject areas

Materials Science(all)
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering

Access to Document

10.1016/S0921-5107(00)00539-0

Cite this

@article{1a9d585ae9c246d491799924ed0dad25,

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

abstract = "The first principles calculations for K3H(SO4)2 (KHS) system are performed in order to determine its stable structure in the presence of the hydrogen or the deuterium in its hydrogen bond, and to discuss the origin of the large isotope effect in the KHS system. As a result, a reasonable value of the antiferroelectric interaction energy is obtained. It is also found that the position of the hydrogen is closer to the center of the hydrogen bond than that of the deuterium, based on the calculated results of the proton-position dependence of the oxygen-oxygen distance and on the experimental fact that the oxygen-oxygen distance in K3D(SO4)2 (DKHS) is larger than that in KHS.",

author = "Yuji Suwa and Jun Yamauchi and Hiroyuki Kageshima and Shinji Tsuneyuki",

year = "2001",

month = jan,

day = "4",

doi = "10.1016/S0921-5107(00)00539-0",

language = "English",

volume = "79",

pages = "31--44",

journal = "Materials Science and Engineering B: Solid-State Materials for Advanced Technology",

issn = "0921-5107",

publisher = "Elsevier BV",

number = "1",

}

TY - JOUR

T1 - First principles study of isotope effect in hydrogen-bonded K3H(SO4)2

T2 - I - stable structures

AU - Suwa, Yuji

AU - Yamauchi, Jun

AU - Kageshima, Hiroyuki

AU - Tsuneyuki, Shinji

PY - 2001/1/4

Y1 - 2001/1/4

N2 - The first principles calculations for K3H(SO4)2 (KHS) system are performed in order to determine its stable structure in the presence of the hydrogen or the deuterium in its hydrogen bond, and to discuss the origin of the large isotope effect in the KHS system. As a result, a reasonable value of the antiferroelectric interaction energy is obtained. It is also found that the position of the hydrogen is closer to the center of the hydrogen bond than that of the deuterium, based on the calculated results of the proton-position dependence of the oxygen-oxygen distance and on the experimental fact that the oxygen-oxygen distance in K3D(SO4)2 (DKHS) is larger than that in KHS.

AB - The first principles calculations for K3H(SO4)2 (KHS) system are performed in order to determine its stable structure in the presence of the hydrogen or the deuterium in its hydrogen bond, and to discuss the origin of the large isotope effect in the KHS system. As a result, a reasonable value of the antiferroelectric interaction energy is obtained. It is also found that the position of the hydrogen is closer to the center of the hydrogen bond than that of the deuterium, based on the calculated results of the proton-position dependence of the oxygen-oxygen distance and on the experimental fact that the oxygen-oxygen distance in K3D(SO4)2 (DKHS) is larger than that in KHS.

UR - http://www.scopus.com/inward/record.url?scp=0035091777&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0035091777&partnerID=8YFLogxK

U2 - 10.1016/S0921-5107(00)00539-0

DO - 10.1016/S0921-5107(00)00539-0

M3 - Article

AN - SCOPUS:0035091777

SN - 0921-5107

VL - 79

SP - 31

EP - 44

JO - Materials Science and Engineering B: Solid-State Materials for Advanced Technology

JF - Materials Science and Engineering B: Solid-State Materials for Advanced Technology

IS - 1

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this