Combined cluster quantum chemical MINDO/3 and Ab initio study on zinc phosphate structures

Nurbosyn Zhanpeisov, Masakazu Anpo

Research output: Contribution to journalArticlepeer-review

2 Citations (Scopus)

Abstract

Semiempirical MINDO/3 and ab initio calculations were performed to mimic different synthesis routes of zinc phosphates (ZPO) having four-, six- and eight-member ring structures. The Zn/P ratio remained equal to unity while the ZPO followed a strict alternating tetrahedral connectivity. Two different basis sets, i.e., 3-21G* and 6-31G**, were used. It was found that the formation of the ZPO structure is energetically highly favored when the building blocks that compose the structure interacts according to a deep acid-base neutralization. The Lewis acid sites (LAS) formed from the most stable precursor ZPO structure display high activity in binding with Lewis base molecules such as CO. Both the blue-shift of the adsorbed CO stretching mode and its adsorption energy with the LAS shows that the Lewis acidity of ZPO is not less than that of pure ZnO.

Original languageEnglish
Pages (from-to)399-403
Number of pages5
JournalStructural Chemistry
Volume12
Issue number5
DOIs
Publication statusPublished - 2001 Jan 1
Externally publishedYes

Keywords

  • Stability
  • Theoretical calculations
  • Zinc phosphate

ASJC Scopus subject areas

  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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