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Experimental realization of high spin states in dilutely hydrogenated fullerenes
Author(s) -
Makarova T. L.,
Zakharova I. B.,
Kvyatkovskii O. E.,
Buga S. G.,
Volkov A. P.,
Shelankov A. L.
Publication year - 2009
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200982261
Subject(s) - fullerene , raman spectroscopy , materials science , spins , polymerization , chemical physics , polymer , diamagnetism , realization (probability) , spin (aerodynamics) , nanotechnology , chemistry , condensed matter physics , organic chemistry , physics , composite material , optics , statistics , mathematics , quantum mechanics , magnetic field , thermodynamics
A novel method for preparing dilutely hydrogenated fullerenes H:C 60 is presented. DFT calculations of the Raman spectra at the B3LYP/3‐21G level are compared with the experimental data. Under the laser treatment these phases form a rich variety of dimeric and polymeric structures, quite in contrast to pristine C 60 which forms dimers and polymers bonded through the [2 + 2] addition, and in contrast to heavily hydrogenated fullerenes which do not polymerize at all. Dilutely hydrogenated fullerenes polymerize differently, forming both double bonded structures and single bonded dimers. We have shown that dilute hydrogenation of C 60 creates large amount of unpaired spins which disappear due to the formation of diamagnetic single bonded dimers.