2023
DOI: 10.21127/yaoyigc20220012
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On the Ground State Structures of Bimetallic Ni<em><sub>m</sub></em>Cu<em><sub>n</sub></em> (<em>m</em> + <em>n</em> &#x02264; 6) Clusters and Their Reactivity toward O<sub>2</sub>

Abstract: Extensive auxiliary density functional theory (ADFT) computations were performed to study the most stable structures, stabilities and chemical reactivity toward O2 of bimetallic NimCun (m + n ≤ 6) clusters. The shape of the most stable structures changes as the number of Ni and Cu atoms of the system under study increases with a consequent change of the energy, magnetic and reactivity properties. All obtained minimum-energy structures for these bimetallic systems composed with three and four atoms possess tria… Show more

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