Nitrogen-induced magnetic transition in small chromium clusters

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

doi:10.1063/1.1607958

Nitrogen-induced magnetic transition in small chromium clusters

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

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

33 Citations (Scopus)

Abstract

The equilibrium geometries, electronic structure, and magnetic moments of Cr_n and Cr_nN (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
Pages (from-to)	7124-7130
Number of pages	7
Journal	Journal of Chemical Physics
Volume	119
Issue number	14
DOIs	https://doi.org/10.1063/1.1607958
Publication status	Published - 2003 Oct 8

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

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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.",

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