Abstract: Molecular dynamics simulation is made to study configuration and total energy of 0.5 mol%,2.1mol%,3.8mol% VB transition metal ions (V⁵⁺,Nb⁵⁺,Ta⁵⁺)/TiO₂ in rutile at 300K and 101 325 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⁺.

Key words: molecular dynamics simulation, rutile, doped TiO₂, configuration, stability