Configuration and stability of TiO2-rutile doped with VB metal ions: Molecular dynamics simulation - Details

author：

Pan, H. (Pan, H..) ^[1] | Zhang, L. (Zhang, L..) ^[2] | Huang, J. (Huang, J..) ^[3]

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Scopus PKU CSCD

Abstract：

Molecular　dynamics　simulation　is　made　to　study　configuration　and　total　energy　of　0.5mol%,　2.1mol%,　3.8mol%　VB　transition　metal　ions　(V5+,　Nb5+,　Ta5+)/TiO2　in　rutile　at　300K　and　101325　Pa.　As　2.1mol%　Ti4+　is　substituted　by　dopants,　configuration　remains　well　with　less　mean-square　displacements　(MSDs),　distinct　planes　of　atoms　and　higher　stability.　Nb5+　incorporates　into　TiO6　octahedra　well　and　shows　a　large　solubility　in　TiO2　compared　with　V5+　or　Ta5+　due　to　comparable　valence　and　ionic　radius　between　Nb5+　and　Ti4+.

Keyword：

Configuration; Doped TiO2; Molecular dynamics simulation; Rutile; Stability

Community：

[ 1 ] [Pan, H.]Institute for Research on the Functional Materials, Fuzhou University, Fuzhou 350002, China
[ 2 ] [Zhang, L.]Institute for Research on the Functional Materials, Fuzhou University, Fuzhou 350002, China
[ 3 ] [Huang, J.]Institute for Research on the Functional Materials, Fuzhou University, Fuzhou 350002, China

Reprint 's Address：

[Pan, H.]Institute for Research on the Functional Materials, Fuzhou University, Fuzhou 350002, China

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Source ：

Chinese Journal of Computational Physics

ISSN： 1001-246X

Year： 2009

Issue： 4

Volume： 26

Page： 609-616

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ESI Highly Cited Papers on the List： 0 Unfold All

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30 Days PV： 3

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