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GaxO (x = 2–4) Contain Novel Linear Dicoordinate, T-shape Tricoordinate and Planar Tetracoordinate Oxygen

Authors
  • Zhou, K.1
  • Roy, S. K.1
  • Zhao, C. B.1
  • 1 Shaanxi University of Technology, College of Chemistry and Environmental Science, Shaanxi Province Key Laboratory of Catalytic Fundaments and Applications, Institute of Theoretical and Computational Chemistry, Hanzhong, 723000, PR China , Hanzhong (China)
Type
Published Article
Journal
Russian Journal of Inorganic Chemistry
Publisher
Pleiades Publishing
Publication Date
Mar 01, 2019
Volume
64
Issue
3
Pages
303–307
Identifiers
DOI: 10.1134/S0036023619030239
Source
Springer Nature
Keywords
License
Yellow

Abstract

The GaxO (x = 2–4) clusters were studied using density functional theory (B3PW91). The global minima contain linear dicoordinate, T-shape tricoordinate and planar tetracoordinate oxygen for Ga2O, Ga3O and Ga4O, respectively. The 18-electron rule and preference for planar structure for Ga4 contribute to square structure for Ga4O. NICS values reveal that the aromaticity (especially π aromaticity) contributes to stabilizing the planar tetracoordinate bonding of oxygen. In addition, single coordinate terminal oxygen has been found to be most unstable in gallium and oxygen system because of high energy.

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