RT info:eu-repo/semantics/article
T1 TiO2 nano-clusters adsorbed on surfaces: A density-functional-theoretic study
A1 Aguilera-Granja, F.
A1 Aguilera–del–Toro, R.H.
A1 Vogel, E.E.
A1 Cisternas, E.
AB We performed density-functional-theoretical calculations to investigate the adsorption of two stable nanoclusterscorresponding to (TiO2)N with N = 3 and 5 supported on three different type of substrates: graphene,silver and gold. For each of these surfaces we consider three textures: pristine, with a single vacancy and with aCo atom as impurity. In the case of the defects (vacancy or impurity) they act as possible anchors for theadsorption of the cluster. The proposed particles present flat configurations in their respective free standingputative ground states, so they can accommodate themselves as parallel, perpendicular or inclined with respectto the surface producing different isomers: only the four lowest energy isomers for each particle (N = 3 or 5),each surface and each texture are reported and analyzed. Density Functional Theory calculations by means of theSIESTA package are done in a thorough way covering a large number of the possible configurations. Reportedparameters are: adsorption energy, assisted binding energy (binding energy in the presence of the substrate), andthe main different interatomic distances presented in the adsorption. A comparison with some previous theoreticalresults on related systems is done. Possible extensions of this work are commented.
SN 0022-3697
YR 2021
FD 2021-03
LK https://uvadoc.uva.es/handle/10324/82856
UL https://uvadoc.uva.es/handle/10324/82856
LA spa
NO Journal of Physics and Chemistry of Solids, 150, 106716
NO Producción Científica
DS UVaDOC
RD 17-mar-2026