| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7667951 | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy | 2018 | 8 Pages |
Abstract
CO binds strongly to Ni4 cluster, and reason behind higher dissociation energy barrier is investigated. Higher spin multiplicity and doping of hydrogen in Ni4 cluster reduces the dissociation energy barrier. Ab initio molecular orbital analysis and NBO analysis are carried out to understand the donor-acceptor relationship between CO adsorption on Ni4 cluster.81
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Authors
Ghanashyam Roy, Asoke Prasun Chattopadhyay,