METAL ATOM ENDOHEDRALLY DOPEDC20CAGE STRUCTURE: (X@C20;X =Ni,Fe,Co)

Şakir Erkoç ()
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Şakir Erkoç: Departments of Physics, Middle East Technical University, 06531 Ankara, Turkey

International Journal of Modern Physics C (IJMPC), 2005, vol. 16, issue 10, 1553-1560

Abstract: TheC20cage structure(X@C20;X =Fe,Co,Ni)endohedrally doped with a metal atom has been investigated theoretically by performing molecular-mechanics optimizations, and semi-empirical PM3 level and density functional theory B3LYP/6-31G* level calculations within UHF formalism. Calculations have been performed with different spin configurations for the neutral systems.

Keywords: Endofullerene; dopedC20; molecular-mechanics method; semi-empirical PM3 method; density functional theory method (search for similar items in EconPapers)
Date: 2005
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DOI: 10.1142/S0129183105008138

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