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 journalArticle

8 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 languageEnglish
Pages (from-to)31-44
Number of pages14
JournalMaterials Science and Engineering B: Solid-State Materials for Advanced Technology
Volume79
Issue number1
DOIs
Publication statusPublished - 2001 Jan 4
Externally publishedYes

Fingerprint

Isotopes
isotope effect
Hydrogen
Oxygen
Deuterium
oxygen
hydrogen
deuterium
Hydrogen bonds
hydrogen bonds
Protons
protons
interactions
energy

ASJC Scopus subject areas

  • Materials Science(all)
  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

First principles study of isotope effect in hydrogen-bonded K3H(SO4)2 : I - stable structures. / Suwa, Yuji; Yamauchi, Jun; Kageshima, Hiroyuki; Tsuneyuki, Shinji.

In: Materials Science and Engineering B: Solid-State Materials for Advanced Technology, Vol. 79, No. 1, 04.01.2001, p. 31-44.

Research output: Contribution to journalArticle

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