Investigation of the Stability Mechanisms of Eight-Atom Binary Metal Clusters Using DFT Calculations and k-means Clustering Algorithm

Author(s)

Morais, Felipe Orlando ^[1] ; Andriani, Karla F. ^[2] ; Da Silva, Juarez L. F. ^[2]

Affiliation

^[1] Univ Sao Paulo, Sao Carlos Inst Phys, BR-13566590 Sao Carlos, SP - Brazil

^[2] Univ Sao Paulo, Sao Carlos Inst Chem, BR-13560970 Sao Carlos, SP - Brazil

• Document type: Journal article
• Source: JOURNAL OF CHEMICAL INFORMATION AND MODELING; v. 61, n. 7, p. 3411-3420, JUL 26 2021.
• Web of Science Citations: 0

Abstract

Here, we report density functional theory calculations combined with the k-means clustering algorithm and the Spearman rank correlation analysis to investigate the stability mechanisms of eight-atom binary metal AB clusters, where A and B are Fe, Co, Ni, Cu, Ga, Al, and Zn (7 unary and 21 binary clusters). Based on the excess energy analysis, the six most stable binary clusters are NiAl, NiGa, CoAl, FeNi, NiZn, and FeAl, and except for FeNi, their highest energetic stabilities can be explained by the hybridization of the d- and sp-states, which is maximized at the 50% composition, i.e., A(4)B(4). Based on the Spearman correlation analysis, the energetic stability of the binary clusters increases with an increase in the highest occupied molecule orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy separation, which can be considered as a global descriptor. Furthermore, reducing the total magnetic moment values increases the stability for binary clusters without the Fe, Co, and Ni species, while the binary FeB, CoB, and NiB clusters increase their energetic stability with a decrease in the cluster radius, respectively, i.e., an energetic preference for compact structures. (AU)

• FAPESP's process: 18/21401-7 - Multi-User Equipment approved in grant 2017/11631-2: cluster computational de alto desempenho - ENIAC
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Multi-user Equipment Program
• FAPESP's process: 17/11631-2 - CINE: computational materials design based on atomistic simulations, meso-scale, multi-physics, and artificial intelligence for energy applications
• Grantee: Juarez Lopes Ferreira da Silva
• Support Opportunities: Research Grants - Research Centers in Engineering Program
• FAPESP's process: 18/11152-0 - Catalyst design for direct conversion of methane to methanol: an ab initio Density Functional Theory investigation
• Grantee: Karla Furtado Andriani
• Support Opportunities: Scholarships in Brazil - Post-Doctoral