title: Theoretical Study of Small Scandium-Doped Silver Clusters ScAgnwith n = 1-7: σ-Aromatic Feature.
abstract: Geometry, chemical bonding, and aromatic feature of a series of small silver clusters doped by an Sc atom (ScAgnwith n = 1-7) were investigated by means of density functional theory calculations. A planar shape is found for ScAgnincluding n from 4 to 7. The growth mechanism is established for the formation of the hexagonal and heptagonal metallic cycles following increase of the number of Ag atoms. Particularly, both clusters ScAg6-and ScAg7present a planar cyclic form in which the Sc atom is situated at the central position of the Ag6and Ag7cycles. The σ aromaticity is unambiguously demonstrated by the existence of strongly diatropic current flows within the ring in both ScAg6-and ScAg7. The isovalent ScCu7cluster has a similar ring current characteristic. In the Sc-doped ScAgnclusters, a delocalized bonding pattern is found as a connector between the dopant Sc and the Agnhost, as indicated by an ELI_D analysis.
authors.affiliation: Institute for Computational Science and Technology (ICST) , Ho Chi Minh City, Vietnam.
authors.forename: Hung Tan
authors.initials: HT
authors.lastname: Pham
authors.affiliation: Institute for Computational Science and Technology (ICST) , Ho Chi Minh City, Vietnam.
authors.forename: Loc Quang
authors.initials: LQ
authors.lastname: Ngo
authors.affiliation: Institute for Computational Science and Technology (ICST) , Ho Chi Minh City, Vietnam.
authors.forename: My Phuong
authors.initials: MP
authors.lastname: Pham-Ho
authors.affiliation: Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Belgium.
authors.forename: Minh Tho
authors.initials: MT
authors.lastname: Nguyen