On the Ground State Structures of Bimetallic NimCun (m + n ≤ 6) Clusters and Their Reactivity toward O2

doi:10.21127/yaoyigc20220012

Abstract

Abstract: Extensive auxiliary density functional theory (ADFT) computations were performed to study the most stable structures, stabilities and chemical reactivity toward O₂ of bimetallic Ni_mCu_n (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 triangular and rhombic structures, respectively. According to our computations, the most stable structures for Ni₄Cu, Ni₃Cu₂, and Ni₂Cu₃ clusters are trigonal-bipyramidal, while, for the NiCu₄ cluster, two structures were identified as the most stable (with planar and trigonal-bipyramidal structures, respectively). The most stable structure for the Ni₅Cu cluster is octahedral, while for the Ni₄Cu₂, Ni₃Cu₃, Ni₂Cu₄, and NiCu₅clusters, an incomplete pentagonal bipyramid was found as the ground-state structure. For all cluster sizes, as the number of Cu atoms in the system increases, the magnetic moment per atom tended to decrease. The O₂ adsorption on bimetallic Ni_mCu_n (m + n = 6) clusters is more favored when O₂ binds by a bridge-type bond. Moreover, our computations indicate that O₂ is preferentially adsorbed on the Ni atoms of bimetallic Ni_mCu_n (m + n = 6) clusters.

Key words: bimetallic clusters, stable structures, magnetic properties, reactivity toward O₂

Heriberto Cruz-Martínez, Eduardo A. Ortiz-Vázquez, Hugo Rojas-Chávez, Patrizia Calaminici. On the Ground State Structures of Bimetallic Ni_mCu_n (m + n ≤ 6) Clusters and Their Reactivity toward O₂[J]. General Chemistry, 2023, 9(1-2): 220012-220012.

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On the Ground State Structures of Bimetallic Ni_mCu_n (m + n ≤ 6) Clusters and Their Reactivity toward O₂

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