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

Nurbosyn U. Zhanpeisov, Masakazu Anpo

研究成果: Article査読

2 被引用数 (Scopus)

抄録

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.

本文言語English
ページ(範囲)399-403
ページ数5
ジャーナルStructural Chemistry
12
5
DOI
出版ステータスPublished - 2001
外部発表はい

ASJC Scopus subject areas

  • 凝縮系物理学
  • 物理化学および理論化学

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