Premium
Oxidation of Ni 13 clusters
Author(s) -
Schleder Gabriel R.,
Fazzio Adalberto,
Arantes Jeverson T.
Publication year - 2019
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.25874
Subject(s) - chemisorption , magnetic moment , cluster (spacecraft) , chemistry , electronic structure , magnetization , ab initio , atom (system on chip) , icosahedral symmetry , oxygen , atomic physics , crystallography , condensed matter physics , computational chemistry , adsorption , physics , magnetic field , organic chemistry , quantum mechanics , computer science , embedded system , programming language
We perform ab initio calculations to investigate Ni 13 clusters reaction under an oxygen atmosphere. We dynamically evaluate the effect on structural, electronic, and magnetic properties for pristine and oxidated clusters. As oxygen chemisorption increases, the pristine icosahedral cluster tends to adopt a cubic sodium chloride configuration, resistant to further oxidation. Although each chemisorbed O atom draws one electron, the cluster magnetization stays in the 4‐8 μ B range, with magnetic moment localized at Ni atoms. Oxygen effect on the electronic structure is to hybridize O(p) − Ni(s, d) among low‐lying occupied states and to induce a HOMO‐LUMO gap opening, while also shifting downwards the electronic band edges, making them favorably aligned with photocatalytic reactions.