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Ab initio density functional calculations on different surface clusters up to V 16 O 49 H 18 are used to examine the electronic structure near different oxygen sites at the V 2 O 5 (010) surface. Cluster size convergence of the electronic properties is found to be achieved for V 10 O 31 H 12 or larger clusters. The ionic character of...
The electronic structure and bonding of geometrically inequivalent surface oxygens is examined for MoO 3 (010) and (100) surfaces where the local electronic structure is obtained from ab initio density functional theory (DFT-LCGTO) cluster calculations. The clusters are chosen as finite sections of the ideal MoO 3 surface where cluster embedding is achieved by bond saturation with...
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