ON THE POSSIBILITY OF SMALLMnCLUSTERS HAVING CUBIC SYMMETRY AND THEIR MAGNETIC MOMENTS

Keeyung Lee ()
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Keeyung Lee: Department of Physics, Inha University, Incheon, 402-751, Korea

Surface Review and Letters (SRL), 2008, vol. 15, issue 06, 775-780

Abstract: Possibility of cubic structures in small manganese(Mn)clusters has been studied using the linear combination of Gaussian orbitals (LCGO) method. Local spin density approximation is adopted for the exchange correlation potential. Both high-spin and low-spin states are found forMn13andMn19clusters with the face-centered cubic symmetry; however, no equilibrium lattice constant could be found. ForMn9andMn15clusters with the body-centered cubic symmetry, only high-spin states are found. No equilibrium lattice constant could be found for bccMn9; however, a weak possibility of bcc structure inMn15is found. The calculated magnetic moment ofMn15is, however, found to be too large compared with the experimental result.

Keywords: Electronic structure; magnetic moment; manganese cluster (search for similar items in EconPapers)
Date: 2008
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DOI: 10.1142/S0218625X08012141

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