Study of electron density distribution in mono-layer TiS2 and TiO nanocluster by computer simulation method

Nowadays, two-dimensional materials decorated with oxide nanoclusters have been considered as an interesting material for hydrogen storage. The study of the properties of such objects, such as the study of the distribution of electron density, is no less important. In this work, the distribution of electron density in a two-dimensional TiS2 and a TiO nanocluster was studied using the density functional theory method. We have shown that the distribution of electron density in these objects is of a highly pronounced nature: while in the first case the electron density concentrates around anions, in the second case there is a redistribution of electron density around cations. This feature can lead to a redistribution of the electron density upon placement of the given nanocluster on the surface of two-dimensional TiS2.