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cond-mat.mtrl-sci2008
Calculation of geometrical and spin features of a series of metal-endofullerenes
V. S. Gurin
A series of endofullerenes M@C60 were calculated from the first principles (unrestricted Hartree Fock and DFT B3LYP) methods with effective core potential (M = Ag, Cs) and all-elec…
cond-mat.mtrl-sci2006
Ab initio calculation of endohedral fullerenes with various metal atoms
V. S. Gurin
The model of endofullerenes M@C60 with M=Li,Na,Cs,Cu,Ag are proposed for study an effect of the nature of endoatoms upon features of the minimum energy structures. They were calcul…