Structures, electronic properties and dipole magnitudes of first-row transition metal-substituted Zn24S24 clusters

• Published in: Research on chemical intermediates Vol. 49; no. 5; pp. 1879 - 1890
• Main Authors: Li, Zhi, Xue, Guo-wei, Li, Jia-cong, Zhao, Zhen, Abbasi, Sedigheh
• Format: Journal Article
• Language: English
• Published: Dordrecht Springer Netherlands 01.05.2023; Springer Nature B.V
• Subjects: Catalysis; Chemistry; Chemistry and Materials Science; Clusters; Copper; Dipoles; Electronic properties; Electrons; First principles; Fragments; Inorganic Chemistry; Molecular orbitals; Nickel; Physical Chemistry; Scandium; Structural stability; Substitutes; Titanium; Transition metals; Density functional theory; Dipole magnitudes; Electronic properties; S; Zn; clusters
• ISSN: 0922-6168; 1568-5675
• DOI: 10.1007/s11164-023-04972-1

Structures, electronic properties and dipole magnitudes of first-row transition atoms (TM)-substituted Zn 24 S 24 clusters have been investigated by using first-principles. The Zn-S distances at the edges of the Zn 24 S 24 and TMZn 23 S 24 clusters become smaller than those at the centers of them. The TMZn 23 S 24 (TM=Ti and Ni) clusters exhibit more structural stability than other clusters according to the binding energy per atom. TM substitution can obviously improve the chemical reactivity of the Zn 24 S 24 clusters except for Sc, V and Cu by the HOMO-LUMO gap. TM (TM=Sc~V) atoms transfer electrons to the Zn 23 S 24 fragments, while other TM atoms obtain electrons from the Zn 23 S 24 fragments. The dipole magnitudes of the TMZn 23 S 24 (TM=Ti, Ni and Cu) clusters are larger than other TMZn 23 S 24 clusters.