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


Cite item

Full Text

Open Access Open Access
Restricted Access Access granted
Restricted Access Subscription Access

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.

About the authors

K. Zhou

College of Chemistry and Environmental Science, Shaanxi Province Key Laboratory of Catalytic Fundaments and Applications, Institute of Theoretical and Computational Chemistry

Author for correspondence.
Email: kezhou_jv2@qq.com
China, Hanzhong, 723000

S. K. Roy

College of Chemistry and Environmental Science, Shaanxi Province Key Laboratory of Catalytic Fundaments and Applications, Institute of Theoretical and Computational Chemistry

Email: kezhou_jv2@qq.com
China, Hanzhong, 723000

C. B. Zhao

College of Chemistry and Environmental Science, Shaanxi Province Key Laboratory of Catalytic Fundaments and Applications, Institute of Theoretical and Computational Chemistry

Email: kezhou_jv2@qq.com
China, Hanzhong, 723000

Supplementary files

Supplementary Files
Action
1. JATS XML

Copyright (c) 2019 Pleiades Publishing, Ltd.