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Interaction of a methanol molecule with C 60 under pressure
Author(s) -
Lemos V.,
Guerini S.,
Abreu R. F.,
Mendes Filho J.,
Fagan Solange B.
Publication year - 2007
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.200672586
Subject(s) - molecule , raman spectroscopy , hydrostatic pressure , methanol , binding energy , nanometre , hydrostatic equilibrium , compression (physics) , materials science , chemistry , chemical physics , thermodynamics , atomic physics , composite material , physics , organic chemistry , optics , quantum mechanics
The interaction between a C 60 molecule with methanol, the main composition of the currently employed pressure transmitting fluid was studied. The simulations include C 60 under hydrostatic or uniaxial pressure interacting with methanol. The relaxed structure as well as the binding energies and the electronic density of states were obtained. The analysis of binding energy indicates that the methanol molecule is attracted to C 60 under hydrostatic pressure, while repulsed if the pressure is uniaxial. The results establish that the mechanisms of interaction between this nanometer scale system and the medium may change during the compression. Density of states results indicate severe changes in the Raman spectrum of the system under compression. (© 2007 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)