Periodic density functional study on V2O5 bulk and (001) surface

Xilin Yin, Adil Fahmi, Akira Endou, Ryuji Miura, Isao Gunji, Ryo Yamauchi, Momoji Kubo, Abhijit Chatterjee, Akira Miyamoto

Research output: Contribution to journalConference articlepeer-review

50 Citations (Scopus)


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.

Original languageEnglish
Pages (from-to)539-544
Number of pages6
JournalApplied Surface Science
Publication statusPublished - 1998
EventProceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4 - Tokyo, Jpn
Duration: 1997 Oct 271997 Oct 30


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