DFT Estimation of Exchange Coupling Constant of Cr8Molecular Ring using the Hybrid Functional B3LYP
نویسندگان
چکیده
منابع مشابه
DFT Estimation of Exchange Coupling Constant of Cr8 Molecular Ring using the Hybrid Functional B3LYP
A study of electronic and magnetic properties of an octametallic chromium-based homonuclear molecule Cr8F8(CO2 −C(CH3)3)16 is presented, using density functional theory (DFT) approach and linearized augmented plane wave (LAPW) method with Perdew, Burke and Ernzerhof (PBE) and Becke 3-term correlation (B3LYP) functionals. The exchange coupling parameters between transition metals ions are extrac...
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ژورنال
عنوان ژورنال: Acta Physica Polonica A
سال: 2015
ISSN: 0587-4246,1898-794X
DOI: 10.12693/aphyspola.127.407