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Citation: MIAO Zhu, ZHANG Hai, YANG Hai-Rui. Atom Identification and Analysis of TiO₂ Nanoparticles in the Heating and Sintering Process (I): Surface Atom Identification[J]. Acta Physico-Chimica Sinica, ;2016, 32(8): 2113-2118. doi: 10.3866/PKU.WHXB201604262 shu

Atom Identification and Analysis of TiO₂ Nanoparticles in the Heating and Sintering Process (I): Surface Atom Identification

Key Laboratory for Thermal Science and Power Engineering of Ministry of Education, Department of Thermal Engineering, Tsinghua University, Beijing 100084, P. R. China

Received Date: 14 March 2016
Revised Date: 26 April 2016

Fund Project: The project was supported by the National Natural Science Foundation of China (51176095, 51476088).

In this paper, we develop a surface atom identification model to perform atom identification and analysis of the surface atoms of a single TiO₂ nanoparticle during the heating and sintering process. Cubic mesh was used to obtain the particle structure mesh, and the optimal mesh size of 0.3 nm was determined by volumetric integration of a spherical particle. Surface atoms were classified according to identification of surface meshes, and the number of external meshes in all of the neighbor meshes (N_ext) was set as a criterion to determine whether the target mesh was a surface mesh. The optimal value was N_ext = 9. LAMMPS was used to simulate the heating process of a particle with a radius of 0.75 nm. The results show that energy relaxation is significantly faster than structure relaxation. The atom classification analysis with the developed surface atom identification model shows that displacement of the surface atoms is larger than the interior atoms, and surface O atoms are more active in migration than surface Ti atoms. The coordination number of surface atoms is lower than that of interior atoms. The present study provides fundamental information for analyzing the active structure distribution of nanoparticles.
- TiO₂,
- Nanoparticle,
- Molecular dynamics,
- Surface identification,
- Surface atom
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通讯作者: 陈斌, bchen63@163.com

Atom Identification and Analysis of TiO₂ Nanoparticles in the Heating and Sintering Process (I): Surface Atom Identification