The determinism of gold monolayers local atomic ordering in the formation of their electronic structure

Abstract

The total and partial densities of electronic states of gold monolayerstructures of different symmetry are calculated by the quantum mechanicalcalculations methods in the DFT approximation. It is shown that the firstcoordination sphere is determinant in the formation of the fine structureand the extent of the valence bands of the monolayer gold structures understudy. The peaks splitting of the TDOS curve, which leads to its finerstructure, is influenced not only by the lengths of interatomic bonds butalso by the mutual arrangement of atoms. The influence of long-rangeinteractions on the electronic structure of gold monolayers has beenestablished. For example, for the (110) plane, a change in the atomicordering in the third coordination sphere as a result of the introduction ofa vacancy leads to noticeable changes in the TDOS curve, which indicateseither a significant role of the atoms of the third coordination sphere or asignificant redistribution of the interaction of d-orbitals of differentsymmetries of close neighbours. A correlation between the packing density,as well as the number of neighbours in the first coordination sphere, andthe width of the energy band of gold monolayers has been established. Keywords: gold, monolayer, electron density, defects.\