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THEORETICAL STUDY OF THE STRUCTURES AND ELECTRONIC CHARACTERISTICS OF InxO (x = 2, 3) AND In4O0/–1

Authors
  • Tang, M.1
  • Zhou, K.1
  • 1 Shaanxi Key Laboratory of Catalysis Institute, Theoretical and Computational Chemistry College of Chemistry, and Environmental Science, Shaanxi University of Technology, Hanzhong, People’s Republic of China , Hanzhong (China)
Type
Published Article
Journal
Journal of Structural Chemistry
Publisher
Springer-Verlag
Publication Date
Jul 01, 2021
Volume
62
Issue
7
Pages
995–1001
Identifiers
DOI: 10.1134/S0022476621070027
Source
Springer Nature
Keywords
Disciplines
  • Article
License
Yellow

Abstract

AbstractThe clusters InxO (x = 2, 3) and In4O0/—1 arestudied using density functional theory (B3PW91). The global minima contain linear di-coordinated, T-shape tri-coordinated, and planar tetra-coordinated oxygen atoms for In2O, In3O, and In4O, respectively. 18-valence electrons contribute to square structure of In4O. Excitingly, 19-valence electron in [In4O]– contains tetra-coordinated oxygen. Molecular orbitals analysis reveals that delocalized π-bonding and σ-bonding orbitals stabilize the planar tetra-coordinated bonding of oxygen. In addition, the stability becomes worse with a decrease in coordination number.

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