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Structural properties of metal-benzene, Mn(benzene)m, M=Ni, V complexes: an ab initio study |
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| Authors: | George E Froudakis Antonis N Andriotis Madhu Menon |
| Institution: | a Department of Chemistry, University of Crete, P.O. Box 1470, 71409 Heraklio, Crete, Greece b Institute of Electronic Structure and Laser, Foundation for Research and Technology-Hellas, P.O. Box 1527, 71110 Heraklio, Crete, Greece c Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506-0055, USA, Greece d Center for Computational Sciences, University of Kentucky, Lexington, KY 40506-0045, USA |
| Abstract: | Interactions of Ni and V with benzene (Bz)-molecules are investigated using ab initio methods and tight-binding molecular dynamics (TBMD) simulations. The differences in the behavior for Ni and V is found to be consistent with their similar contrasting bonding behavior found in interactions with graphite, C60 and carbon nanotubes. |
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