Nanoscale physics
Electronic structure of the (111), (100) and (110) planes gold monolayer structures
Karbivskyy V.L., Romansky A.A., Karbivska L.I.
Department of Nanostructures Physics, G.V. Kurdyumov Institute for Metal Physics, N.A.S. of Ukraine.
Academician Vernadsky Boulevard, 36, Kyiv- 03142, Ukraine. 
E-mail: anromansky@gmail.com

Within the density functional theory framework, the total and partial densities of electronic states (DOS) of the (111), (100) and (110) planes gold monolayer structures were calculated (both ideal and with different vacancy concentrations).

Fig. Calculated total densities of states for gold monolayers in the (111), (110), and (100) planes.

The introduction of a large number of uniformly distributed vacancies into the gold monolayer leads to a shift in the main maximum of the DOS curve, while the rarer placement of such defects leads to the splitting of the features on the DOS curve, which brings the final shape of the density of states curve closer to that for the (100) plane monolayer or / and thicker slabs.
It is shown that the symmetry of the monolayer plane, the arrangement of topological neighbors, and the presence of stacking faults and / or vacancies are the determining factor in the formation of the DOS curve shape of a gold monolayer.