Abstract
The equilibrium geometries, electronic structure, and magnetic moments of Crn and CrnN (n≤5) clusters in their ground states as well as for low-lying isomers were calculated using the DFT-GGA method. The geometries were optimized for different spin multiplicities without symmetry constraints. The resultant data were analyzed in detail.
Original language | English |
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Pages (from-to) | 7124-7130 |
Number of pages | 7 |
Journal | Journal of Chemical Physics |
Volume | 119 |
Issue number | 14 |
DOIs | |
Publication status | Published - 2003 Oct 8 |
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry