The Shape of TiO2-B Nanoparticles

被引：35

作者：

Andreev, Yuri G. ^{[1
]}

Panchmatia, Pooja M. ^{[2
]}

Liu, Zheng ^{[1
]}

Parker, Stephen C. ^{[3
]}

Islam, M. Saiful ^{[3
]}

Bruce, Peter G. ^{[1
]}

机构：

[1] Univ St Andrews, Sch Chem, St Andrews KY16 9ST, Fife, Scotland

[2] Univ Huddersfield, Sch Appl Sci, Huddersfield HD1 3DH, W Yorkshire, England

[3] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

来源：

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY | 2014年 / 136卷 / 17期

基金：

英国工程与自然科学研究理事会;

关键词：

MOLECULAR-DYNAMICS SIMULATION; LITHIUM INSERTION; ATOMISTIC SIMULATION; SURFACE-STRUCTURES; TIO2(B); NANOCRYSTALS; POLYMORPHS; MORPHOLOGY; STORAGE; GROWTH;

D O I：

10.1021/ja412387c

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The shape of nanoparticles can be important in defining their properties. Establishing the exact shape of particles is a challenging task when the particles tend to agglomerate and their size is just a few nanometers. Here we report a structure refinement procedure for establishing the shape of nanoparticles using powder diffraction data. The method utilizes the fundamental formula of Debye coupled with a Monte Carlo-based optimization and has been successfully applied to TiO2-B nanoparticles. Atomistic modeling and molecular dynamics simulations of ensembles of all the ions in the nanoparticle reveal surface hydroxylation as the underlying reason for the established shape and structural features.

引用

页码：6306 / 6312

页数：7

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