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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry