2D vs. 3D titanium dioxide: Role of dispersion interactions

被引：23

作者：

Forrer, Daniel ^{[1
,2
]}

Vittadini, Andrea ^{[1
,2
,3
]}

机构：

[1] Univ Padua, Dipartimento Sci Chim, I-35131 Padua, Italy

[2] CR INSTM Village, I-35131 Padua, Italy

[3] ISTM CNR, I-35131 Padua, Italy

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 516卷 / 1-3期

关键词：

GENERALIZED GRADIENT APPROXIMATION; TIO2; POLYMORPHS; NANOSHEETS; STABILITY; PRINCIPLES; COMPLEXES; ANATASE; RUTILE; FILMS;

D O I：

10.1016/j.cplett.2011.09.053

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：

Dispersion-corrected DFT (DFT-D2 and DFT-D3) and van der Waals density functional (vdW-DF) calculations are performed on TiO2, taking in consideration structures common in the nanoscale, viz. two-dimensional lepidocrocite-like (LL) sheets as well as the rutile, brookite, anatase, and B polymorphs. Dispersion effects, which are of marginal importance when comparing 'monolithic' polymorphs, are stronger when the comparison is extended to LL structures. We find that, on one hand, LL sheets are less stable than previously estimated; on the other, stacking interactions in LL multilayers, though significant, are rather weak. Overall, these findings explain the reluctance of LL-TiO2 to form ordered stacks. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：72 / 75

页数：4

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