Author： Linh N. N. Hoang V. V.
Publisher： Taylor & Francis Ltd
ISSN： 0892-7022
Source： Molecular Simulation, Vol.34, Iss.1, 2008-01, pp. : 29-34
Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.
Abstract
Structural properties of amorphous Al2O3·2SiO2 (denoted as AS2) spherical nanoparticles have been studied in a model with different sizes of 2, 3 and 4 nm under non-periodic boundary conditions with the Born-Mayer type pair potentials via molecular dynamics (MD) simulation. We studied structural properties via the partial radial distribution functions (PRDFs), coordination number distributions, bond-angle distributions and interatomic distances. Moreover, the radial density profile in nanoparticles was found. Calculations show that size effects on structure of a model are significant and calculated data differ from those obtained previously in the bulk counterpart. We found that if the size is larger than 3 nm, amorphous AS2 nanoparticle has a distorted tetrahedral network structure with the mean coordination number ZAl-O ≍ 4 and ZSi - O ≍ 4. The existence of triclusters in nanoparticles and size dependence of tricluster composition have been found and discussed. Furthermore, we also showed surface structure and surface energy of nanoparticles.
Related content
Deformation and Fracture of a SiO2 Nanorod
By Zhu Ting Li Ju Yip Sidney Bartlett Rodney J. Trickey S.B. de Leeuw Nora H.
Molecular Simulation, Vol. 29, Iss. 10-11, 2003-08 ,pp. :
Access to resources
Recommend
By Kovalenko G. Perminova L. Chuenko T. Sapunova L. Shlyakhotko E. Lobanok A.
Applied Biochemistry and Microbiology, Vol. 47, Iss. 2, 2011-03 ,pp. :
By Sharma Hari Muresanu Dafin Patnaik Ranjana Sharma Aruna
Molecular Neurobiology, Vol. 48, Iss. 2, 2013-10 ,pp. :
By Khavryuchenko V. D. Khavryuchenko O. V. Brusilovets A. I. Lisnyak V. V.
Molecular Simulation, Vol. 35, Iss. 5, 2009-04 ,pp. :