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The International Conference on Physics, Chemistry and Application of Nanostructures "Nanomeeting 2015", Minsk, Belarus, May (2015)

Density functional calculation of charge and magnetic states of carbododecahedron

N.A. Poklonski, , S. V. Ratkevich, S.A. Vyrko, E.F. Kislyakov, Anh D. Phan, Nguyen Ai Viet

Magnetic moments of the carbododecahedron (C2o fullerene) with charges from (-5) to (+4) (in units of the elementary charge e) were calculated by linear combination of atomic orbitals method at the density functional level. It is established that the C20 in the charge state (-1) and the multiplicity 2 has the lowest total energy, while for charge states (-4), (-2) and (+4) the magnetic moment of |j = 2UB (HB is the Bohr magneton) is found. Depending on the charge state and the multiplicity, carbon bonds and the h symmetry of the starting structure of the C2o can change substantially. Neutral C2o may have u = 2(iB.