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

被引：0

作者：

Aguilera-Granja, F. ^{[1
,2
]}

Aguilera-del-Toro, R. H. ^{[2
,3
]}

Vogel, E. E. ^{[4
]}

Escrig, Juan ^{[5
,6
]}

机构：

[1] Univ Autonoma San Luis Potosi, Inst Fis, Av Dr Manuel Nava S-N, San Luis Potosi 78210, Slp, Mexico

[2] Donostia Int Phys Ctr DIPC, Donostia San Sebastian 20018, Spain

[3] Ctr Fis Mat Mat Phys Ctr CFM MPC, Donostia San Sebastian 20018, Spain

[4] Univ La Frontera, Dept Ciencias Fis, Francisco Salazar 1145, Temuco 4811230, Chile

[5] Ctr Dev Nanosci & Nanotechnol CEDENNA, Av Libertador Bernardo OHiggins, Santiago 9170124, Chile

[6] Univ Santiago de Chile, Dept Fis, Av Libertador Bernardo OHiggins, Santiago 9170124, Chile

来源：

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS | 2023年 / 183卷

关键词：

DFT calculations; Structural properties; Electronic properties; Oxides; Transition metal clusters; Molecules;

D O I：

10.1016/j.jpcs.2023.111642

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页数：9

共 25 条

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