Thermodynamic stability and electronic structure of bimetallic clusters (TMxMgyOz). (2020)

• Record Type: Journal Article
• Authors: Saini, Shikha; Basera, Pooja; Bhattacharya, Saswata
• Is Part Of: Materials today. Volume 26:Part 1(2020)
• Page Start: 134
• Page End: 137
• Publication Date: 2020
• Subjects: Cluster -- Free energy -- Cascade genetic algorithm -- Fundamental gap -- Thermodynamic stability; Materials science -- Congresses -- Periodicals; 620.1
• DOI: 10.1016/j.matpr.2019.06.657
• Languages: English
• ISSNs: 2214-7853

Abstract

Abstract: We study the ( T, p O 2 ) dependence of the composition, structure, and stability of the various isomers for different sizes of clusters Ni x Mg y O z (x + y ≤ 3) in an oxygen atmosphere. This is achieved by evaluating the free energy of the clusters (via ab initio atomistic thermodynamics) with Density Functional Theory input. Structures of all the clusters are identified via cascade genetic algorithm. Our results show advanced hybrid functional is indispensable to address both the structural and thermodynamic stability of the system. We identify that the presence of Mg-coordinated-O is playing a pivotal role to reduce the fundamental gap in the O-rich clusters.