Nitrogen-induced magnetic transition in small chromium clusters

Q. Wang, Q. Sun, B. K. Rao, P. Jena, Y. Kawazoe

Research output: Contribution to journalArticlepeer-review

36 Citations (Scopus)


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 languageEnglish
Pages (from-to)7124-7130
Number of pages7
JournalJournal of Chemical Physics
Issue number14
Publication statusPublished - 2003 Oct 8


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