New structural and electronic properties of (TiO2)10

被引：13

作者：

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

Vega, A. ^{[3
]}

Balbas, L. C. ^{[3
]}

机构：

[1] Univ Autonoma San Luis Potosi, Inst Fis, San Luis Potosi, Mexico

[2] DIPC, San Sebastian, Spain

[3] Univ Valladolid, Dept Fis Teor Atom & Opt, E-47011 Valladolid, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2016年 / 144卷 / 23期

关键词：

TOTAL-ENERGY CALCULATIONS; TIO2; NANOPARTICLES; TITANIUM-DIOXIDE; CLUSTERS; OXYGEN; PSEUDOPOTENTIALS; NANOSTRUCTURES; STABILITY; OXIDE; APPROXIMATION;

D O I：

10.1063/1.4954060

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present, based on state of the art density functional theoretic calculations, a new putative ground state (GS) for the cluster (TiO2)(10), which results more than 1 eV lower in energy than all those previously reported in the literature. The geometric and electronic properties of this new cluster are discussed in detail and in comparison with the rest. We analyze the implications of the new GS in the context of recent experiments of reactivity regarding oxygen exchange with gaseous CO2 in TiO2 nanostructures, and also in connection with a recent interpretation of photoelectron spectroscopic measurements of the band gap of gas phase TiO2- clusters. Published by AIP Publishing.

引用

页数：8

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