Theoretical study of the structures and electronic characteristics
of InxO (x = 2, 3) and In4O0/–1
- Received: February, 26, 2021
- Accepted for publication: March, 9, 2021
- DOI 10.26902/JSC_id76115
- Views: 220
Shaanxi Key Laboratory of Catalysis, Institute of Theoretical and Computational Chemistry, College of Chemistry and Environmental Science, Shaanxi University of Technology, Hanzhong, P. R. China
The clusters InxO (x = 2, 3) and In4O0/–1
are studied 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.
Keywords: density functional theory, global minima, planar tetra-coordinated oxygen, 18 valence electrons
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Импакт-фактор 2024 1.4 |
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Срок опубликования 4 мес |
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XII Национальная кристаллохимическая конференция Апатиты, 4–12 июля 2026 г. |
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