Density functional calculations on periodic models are performed to investigate the structural and electronic properties of both V2O5 bulk and (001) surface. Full geometry optimizations of both V2O5 bulk and (001) surface are presented. For the bulk, the optimized structure is very close to the experimental one, the calculated band gap and binding energy are in very good agreement with experimental values, from population analysis it is observed that vanadyl oxygens are least ionic (O-0.37), doubly coordinated oxygens are ionic (O-0.56), while triply coordinated oxygens become the most ionic (O-0.68). The structural and electronic properties of the surface are very close to those of the bulk. The interlayer interaction is mainly electrostatic and is found to be 4 kcal/mol. Surface acidic and basic properties are described in terms of projected density of states analysis.
|Number of pages||6|
|Journal||Applied Surface Science|
|Publication status||Published - 1998|
|Event||Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn|
Duration: 1997 Oct 27 → 1997 Oct 30