Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters |
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| Journal | Materials Science Forum (Volume 494) |
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| Volume | Current Research in Advanced Materials and Processes |
| Edited by | Dragan P. Uskokovic, Slobodan K. Milonjic, Djan I. Rakovic |
| Pages | 79-82 |
| DOI | 10.4028/www.scientific.net/MSF.494.79 |
| Citation | V. Koteski et al., 2005, Materials Science Forum, 494, 79 |
| Online since | September, 2005 |
| Authors | V. Koteski, Bozidar Cekić, N. Novaković, J. Belošević-Čavor |
| Keywords | Density Functional Theory (DFT), Lowest-Energy Structures, Molybdenum Clusters, Pseudopotentials |
| Abstract | The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data. |
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