DFT Investigations of Au_n Nano-Clusters Supported on TiO₂ Nanotubes: Structures and Electronic Properties.

ABSTRACT: TiO₂ nanotubes (TiO₂NTs) are beneficial for photogenerated electron separation in photocatalysis. In order to improve the utilization rate of TiO₂NTs in the visible light region, an effective method is to use Au_n cluster deposition-modified TiO₂NTs. It is of great significance to investigate the mechanism of Au_n clusters supported on TiO₂NTs to strengthen its visible-light response. In this work, the structures, electronic properties, Mulliken atomic charge, density of states, band structure, and deformation density of Au_n (n = 1, 8, 13) clusters supported on TiO₂NTs were investigated by DMOL3. Based on published research results, the most stable adsorption configu

SUBMITTER: Wang Y 

PROVIDER: S-EPMC9100182 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature