Molecular dynamics (MD) simulations with a quantum correction were
used to study the 0.5 mol% V5+/TiO2 rutile under
conditions of 300 K and 101 kPa. The interatomic potential function
in MD simulations is composed of Coulomb, short-range repulsion, van
der Waals, and Morse interactions. The topology of rutile was found
to undergo a large deformation when Ti4+ is replaced by
V5+, which can be related to the difference of valence and
ionic radius between V5+ and Ti4+. The graphed
distributions of Ti-O and O-O bond lengths, and O-Ti-O
angles are all broaden. The simulations showed that when Ti4+
is replaced by V5+, the V5+ moves out of the O6
polyhedron and toward the interstice between TiO6 octahedra,
which results in serious distortion of the octahedra near the
interstice, but the phase with 0.5 mol% V5+ doping still
remains in rutile. The structural features, such as the bond
lengths, migration of the dopant, and crystal phase in the MD
simulation are consistent with the experimental observations by
FTIR, Raman, XRD and ESR.