Theoretical study of Aun clusters (n = 1–5) deposited on a rutile TiO2 (110) slab, concerning structure and stability
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26427
Abstract: The initial nucleation of gold clusters Aun (n = 1–5) on TiO2 rutile (110) reduced surface is studied using density functional theory and a full‐potential augmented‐plane‐wave method implemented in the WIEN2k code. The first two… read more here.
Keywords: tio2; deposited rutile; theoretical study; clusters deposited ... See more keywords
Structure and electronic excitation spectra of low-lying isomers of Aun clusters (n = 2–20). A DFT study
Sign Up to like & getrecommendations! Published in 2019 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2019.112637
Abstract: Abstract The global structure optimization using the DFT-calibrated empirical potentials followed by the geometry optimization at the DFT level (BPW91/LANL2DZ) has been carried out in order to locate the low-lying isomers of Aun clusters (n = 2–20)… read more here.
Keywords: structure electronic; low lying; lying isomers; isomers aun ... See more keywords
DFT Investigations of Aun Nano-Clusters Supported on TiO2 Nanotubes: Structures and Electronic Properties
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DOI: 10.3390/molecules27092756
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 Aun cluster deposition-modified TiO2NTs.… read more here.
Keywords: clusters supported; aun clusters; tio2 nanotubes; electronic properties ... See more keywords