R2: Crystal structure, crystal chemistry, physical properties of minerals, crystal growth and applied mineralogy

[R2P-12] Electronic state of pyrite structure

*Ruka Yoneyama¹, Fumiya NORITAKE^2,3 (1. University of Yamanashi,Eng., 2. University of Yamanashi, 3. RIKEN)

Keywords:Pyrite, Molecular Orbital Calculations

In this study, molecular orbital calculation was performed on the cluster (H6S12M, M = Mn, Fe, Co, Ni) as part of the pyrite-type structured crystal. As a result of structural optimization, the elongation of bonding distance between Mn and S comparing with other transition metal elements and high-spin state of manganese consistent with experiments were reproduced.