TY - JOUR
T1 - Periodic density functional study on V2O5 bulk and (001) surface
AU - Yin, Xilin
AU - Fahmi, Adil
AU - Endou, Akira
AU - Miura, Ryuji
AU - Gunji, Isao
AU - Yamauchi, Ryo
AU - Kubo, Momoji
AU - Chatterjee, Abhijit
AU - Miyamoto, Akira
PY - 1998
Y1 - 1998
N2 - 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.
AB - 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.
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U2 - 10.1016/S0169-4332(98)00111-1
DO - 10.1016/S0169-4332(98)00111-1
M3 - Conference article
AN - SCOPUS:0032098613
SN - 0169-4332
VL - 130-132
SP - 539
EP - 544
JO - Applied Surface Science
JF - Applied Surface Science
T2 - Proceedings of the 1997 4th International Symposium on Atomically Controlled Surfaces and Intefaces, ACSI-4
Y2 - 27 October 1997 through 30 October 1997
ER -