Отправить статью по E-mail GaxO (x = 2–4) Contain Novel Linear Dicoordinate, T-shape Tricoordinate and Planar Tetracoordinate Oxygen
- Авторы: Zhou K.1, Roy S.K.1, Zhao C.B.1
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Учреждения:
- College of Chemistry and Environmental Science, Shaanxi Province Key Laboratory of Catalytic Fundaments and Applications, Institute of Theoretical and Computational Chemistry
- Выпуск: Том 64, № 3 (2019)
- Страницы: 303-307
- Раздел: Synthesis and Properties of Inorganic Compounds
- URL: https://journals.rcsi.science/0036-0236/article/view/169268
- DOI: https://doi.org/10.1134/S0036023619030239
- ID: 169268
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Аннотация
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.
Об авторах
K. Zhou
College of Chemistry and Environmental Science, Shaanxi Province Key Laboratory of Catalytic Fundaments and Applications, Institute of Theoretical and Computational Chemistry
Автор, ответственный за переписку.
Email: kezhou_jv2@qq.com
Китай, Hanzhong, 723000
S. 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
Китай, Hanzhong, 723000
C. 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
Китай, Hanzhong, 723000
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