Theoretical study of the geometric and electronic structure of neutral and anionic doped silver clusters, Ag5X with X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni |
| |
Authors: | Xin-Juan Hou Ewald Janssens Peter Lievens Minh Tho Nguyen |
| |
Institution: | aDepartment of Chemistry, Institute for Nanoscale Physics and Chemistry, Catholic University of Leuven, Celestijnenlaan 200F, B-3001 Leuven, Belgium bLaboratory of Solid State Physics and Magnetism, Institute for Nanoscale Physics and Chemistry, Catholic University of Leuven, Celestijnenlaan 200D, B-3001 Leuven, Belgium |
| |
Abstract: | Density functional theory (DFT) has been applied to investigate the low-lying electronic states of neutral and anionic transition metal doped silver clusters Ag5X0,? with X = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni using the B3LYP functional with the Stuttgart SDD basis sets. The structural features, frontier orbital energy gaps (HOMO and LUMO), vertical detachment energies, and vertical and adiabatic electronic affinities are evaluated. For all doped silver clusters, both in neutral and anionic states, two-dimensional and three-dimensional low-energy isomers are found to coexist. For neutral clusters, dopant Sc, Ti, V, and Mn atoms largely decrease the frontier orbital energy gaps, while they are markedly increased by Sc and Fe atoms in the anionic clusters. A completely quenched dopant magnetic moment is found in Ag5Sc, while high spin magnetic moments are located on the other dopant atoms in Ag5X0,?. |
| |
Keywords: | Neutral and anionic transition metal doped silver clusters Density functional theory Geometric and electronic structures Magnetic moment |
本文献已被 ScienceDirect 等数据库收录! |
|