XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Electronic structure calculations on vacancy-manganese center in nanodiamond systems
Takao Otsuka,1 Yoshitaka Tateyama,2,3 Masahito Morita,4 Makoto Taiji1
1RIKEN Quantitative Biology Center (QBiC), Kobe, Hyogo, Japan
2International Center for Materials Nanoarchitectonics (MANA), National Institute for Materials Science (NIMS), Tsukuba, Ibaraki, Japan
3CREST, Japan Science and Technology Agency (JST), Kawaguchi, Saitama, Japan
4WPI Immunology Frontier Research Center (iFReC), Osaka University, Suita, Osaka, Japan
We present our theoretical study on vacancy-manganese center in nanodiamond systems by electronic structure calculations. We investigate the stability of spin states in some vacancy-manganese complexes in nanodiamond by using cluster models calculations. From the analysis of electronic structures by density functional theory (DFT) and Hartree-Fock with the perturbative correction calculation (with unrestricted/restricted open-shell), we found that the high spin state of [V-Mn-V] complex is most probable among different spin states and defect types. The results on the surface oxidation systems will be also reported.


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