Open AccessStructure and electronic properties of small gold clusters
Author(s) -
U. N. Kurelchuk,
О. S. Vasilyev,
P. V. Borisyuk
Publication year - 2019
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1238/1/012021
Subject(s) - nanoclusters , pseudopotential , density of states , condensed matter physics , electronic structure , density functional theory , charge density , fermi level , valence (chemistry) , anisotropy , local density approximation , physics , materials science , atomic physics , quantum mechanics , nanotechnology , electron
Structure and electronic properties of small Au nanoclusters study was performed using density functional theory with pseudopotential in relativistic approximation. Density of states of the valence band, projected density of states was calculated, Bader charge density analysis is presented. The spatial behavior of the density of states was studied. Charge-momentum spatial anisotropy observed in symmetrical nanoclusters, electronic states on Fermi level of 1nm clusters founded to be caused mostly by d 5/2 surface states.