Repositorio
Institucional

Aguilera-Granja, F.

Aguilera-del-Toro, R. H.

Vogel, E. E.

Escrig, Juan

Adsorption of silanediol-like molecules on TiO2 nano-clusters: A density-functional-theoretic study

PERGAMON-ELSEVIER SCIENCE LTD

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

en

We performed density-functional-theoretical calculations of the silanediol-like molecules adsorbed on (TiO2)20 tetrahedral-like clusters. We study the adsorption on the triangular face of the (TiO2)20 clusters in two different sites (Center and Edge). Our results suggest that the band gap of the (TiO2)20 nano-clusters can be controlled (tune or adjust) changing the length of the molecule as well as the terminal element within the molecule chain. The adsorption energy or functionalization energy of the cluster is almost independent of the number of atoms, presenting only a slight increase with the number of atoms in the adsorbed molecular chain. We also analyze the dependence of the gap with iso-electronic final monomer for a few selected cases.

2023

artículo original

10.1016/j.jpcs.2023.111642

PDF

DFT calculations

Structural properties

Electronic properties

Oxides

Transition metal clusters

Molecules

Química

Física

cálculos DFT

Propiedades estructurales

Propiedades electrónicas

Óxidos

Grupos de metales de transición

Moléculas

artículo original

versión publicada

metadata

metadata

WOS:001073639500001

0022-3697

verde / hibrido

Química

Física

ANID-FONDECYT 123005

CCTE CEDENNA AFB220001

ANID FONDECYT 123005