Adsorption Properties of O2 onCr5 Nanostructures: A DFT Study
Based on the density functional theory (DFT) adsorption properties of oxygen molecule on Cr5 nanostructures at various positions (top, bridge and central sites) were investigated. Geometry optimizations and vibrational frequencies of them were carried out at B3LYP level of theory with LANL2DZ and 6-...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Hindawi Limited
2011-01-01
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| Series: | E-Journal of Chemistry |
| Online Access: | http://dx.doi.org/10.1155/2011/984515 |