التفاصيل البيبلوغرافية
| العنوان: |
Computational Investigation of Chemisorption of Thiophosgene on Co@B. |
| المؤلفون: |
Ghiasi, Reza, Khanjari, Zohreh, Mohtat, Bita |
| المصدر: |
Russian Journal of Physical Chemistry; Feb2022, Vol. 96 Issue 2, p267-272, 6p |
| مستخلص: |
The present research surveyed thiophosgene gas adsorption on Co@B cluster utilizing MPW1PW91 functional. Seven feasible isomers of interaction between Co@B cluster and thiophosgene were regarded. The interaction, adsorption and cohesive energy values are measured in these molecules. The interactions between cluster and thiophosgene were investigated through energy decomposition analysis (EDA). Charge transfer between fragments were shown by electrophilicity-based charge transfer (ECT). Thermodynamics parameters of interaction between nano-cluster and thiophosgene gas were computed. QTAIM computations were applied to describe interaction between thiophosgene and Co@B . [ABSTRACT FROM AUTHOR] |
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| قاعدة البيانات: |
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