Electron count and electronic structure of bare icosahedral Au32and Au33ionic nanoclusters and ligated derivatives. Stable models with intermediate superatomic shell fillings | Zendy

Qi Wang | Zendy; JeanFrançois Halet | Zendy; Samia Kahlal | Zendy; Alvaro MuñozCastro | Zendy; JeanYves Saillard | Zendy

Open Access

Electron count and electronic structure of bare icosahedral Au₃₂and Au₃₃ionic nanoclusters and ligated derivatives. Stable models with intermediate superatomic shell fillings

Author(s) -

Qi Wang,

JeanFrançois Halet,

Samia Kahlal,

Alvaro MuñozCastro,

JeanYves Saillard

Publication year - 2020

Publication title -

physical chemistry chemical physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 1.053

H-Index - 239

eISSN - 1463-9084

pISSN - 1463-9076

DOI - 10.1039/d0cp03735d

Subject(s) - icosahedral symmetry , nanoclusters , ionic bonding , quasicrystal , crystallography , electron counting , electron , materials science , electron shell , shell (structure) , electronic structure , atomic physics , chemistry , nanotechnology , physics , ion , condensed matter physics , nuclear physics , organic chemistry , ionization , composite material

DFT calculations were carried out on bare Au32 and Au33 nanoclusters with various charges, in order to analyze their stability with respect to different cluster electron numbers. Results indicate that in addition to the neutral Au32 hollow species, significant HOMO-LUMO gaps are computed for [Au32]8+ (hollow) and [Au32]4+ (two-shell structure). Species with smaller HOMO-LUMO gaps can reach stability upon "passivation" by a ligand shell, as experimentally exemplified. Icosahedral frameworks of Ih or lower symmetry are favored for the cationic nanoclusters whereas different structures are computed for the anionic ones.

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