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Structural properties of simulated amorphous GeO 2 nanoparticles
Author(s) -
Hoang Vo Van,
Anh Nguyen Huynh Tuan,
Zung Hoang
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200844200
Subject(s) - amorphous solid , molecular dynamics , nanoparticle , coordination number , materials science , radial distribution function , interatomic potential , tetrahedron , periodic boundary conditions , coulomb , chemical physics , crystallography , nanotechnology , chemistry , physics , boundary value problem , computational chemistry , ion , organic chemistry , quantum mechanics , electron
Structural properties of amorphous GeO 2 nanoparticles have been studied by using molecular dynamics (MD) simulations. Four models with different sizes of 2, 3, 4 and 5 nm have been obtained by cooling from the melt via the MD method under nonperiodic boundary conditions. We used the interatomic potentials that have a weak Coulomb interaction and Morse‐type short‐range interaction. Structural properties of amorphous nanoparticles obtained at 300 K have been analyzed in detail through the partial radial distribution functions (PRDFs), mean interatomic distances, coordination number and bond‐angle distributions compared with those observed for the bulk counterpart. Moreover, the radial density profile in nanoparticles was found and discussed. Calculations showed that size effects on structure of amorphous GeO 2 nanoparticles are significant in that if the size is larger than 3 nm amorphous GeO 2 nanoparticle has a distorted tetrahedral network structure with the mean coordination number Z Ge–O ≈ 4.0 and Z O–Ge ≈ 2.0 like those observed in the bulk counterpart. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)