Density Functional Theory Analysis of Interatomic Force and Frontier Orbital Composition of Cluster ConMoS(n＝1-5)

Abstract

Purposes In order to obtain additional microstructural information on the ConMoS(n＝1-5) cluster and establish a theoretical foundation for subsequent investigations of its electronic properties and catalytic performance, the atomic interaction relationships and frontier orbital compositions of the cluster are investigated. Methods To accomplish this, density functional theory with the B3LYP functional and def2-TZVP basis set is adopted to optimize the cluster configuration and perform theoretical analysis under various spin multiplicities with the Gaussian09 software package. Findings The results demonstrate the existence of 21 stable configurations. AIM theory, electron localization function, and deformation density are analyzed to obtain information on the degree of internal interaction and electron density transfer trends of the cluster. The findings indicate that covalent bonding interactions between Co, Mo, and S atoms are strong in the internal atom interactions of the cluster, with S atoms exhibiting high localization and low probability of electron escape from the domain. In contrast, Co and Mo atoms exhibit strong delocalization and are likely to exchange electrons with the outside electrons. Through Hirshfeld analysis of atomic contribution rates, it can be observed that metal atoms are the primary contributors to the HOMO and LUMO orbitals, with Mo and Co atoms dominating the frontier orbitals. Overall, covalent bonding is the primary atomic interaction within the cluster, but the strength of these interactions varies. Mo and Co atoms should be the focus in chemical reactions of the cluster.

Keywords

• cluster conmos
• density functional theory
• aim theory
• electron localization function