Home  Guidelines for Reviewers About the Journal News Editorial Board Aims & Scope Subscription Contact us Announcement Peer Review Policy Content
 
Early Edition  //  Current Issue  //  Archives  //  Most Read

General Chemistry ›› 2023, Vol. 9 ›› Issue (1-2): 220012-220012.DOI: 10.21127/yaoyigc20220012

• Report • Previous Articles     Next Articles

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

Heriberto Cruz-Martíneza,*, Eduardo A. Ortiz-Vázqueza, Hugo Rojas-Chávezb, Patrizia Calaminicic,*   

  1. aInstituto Tecnológico del Valle de Etla, Abasolo S/N, Barrio del Agua Buena, Santiago Suchilquitongo,Oaxaca 68230, Mexico;
    bTecnológico Nacional de México, Instituto Tecnológico de Tláhuac II, Camino Real 625, Col. Jardines del Llano, San Juan Ixtayopan, Alcaldía Tláhuac, Mexico City 13550, Mexico;
    cCinvestav, Av. Instituto Politécnico Nacional 2508, Gustavo A. Madero, Mexico City 07360, Mexico
  • Received:2022-12-07 Accepted:2023-02-04 Online:2023-06-30 Published:2023-06-21
  • Contact: Email: heri1234@hotmail.com (H. C.-M.); pcalamin@cinvestav.mx (P. C.)

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 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 NiCu5 clusters, 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 NimCun (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 NimCun (m + n = 6) clusters.

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

沪ICP备15041762号-2
Copyright © General Chemistry, All Rights Reserved.
Address: 425 East 76th Street, Apt 9E, New York, NY, 10021, United States