Endohedral metallo [80] fullerene interactions with small polar molecules


Por: Jalbout, AF

Publicada: 1 feb 2009
Resumen:
The interaction of M@C(80) (M = Li, K and Na) with small polar molecules (H(2)O, CH(3)OH, HF and NH(3)) is described by density functional theory (DFT) calculations. Our theoretical studies show that in several computed cases the binding energies of M@C(80) complexes with small polar molecules increases upon encapsulation. The observed behavior can be accounted for by charge transfer effects between the encapsulated metal and the surface of the C(80) cage. These assertions have been solidified by a corresponding analysis of the thermochemistry, vibrational frequencies and HOMO molecular orbital plots of the optimized species. (C) 2008 Published by Elsevier BY.

Filiaciones:
Jalbout, AF:
 Univ Nacl Autonoma Mexico, Inst Ciencias Nucl, Mexico City 04510, DF, Mexico
ISSN: 09270256





COMPUTATIONAL MATERIALS SCIENCE
Editorial
ELSEVIER SCIENCE BV, PO BOX 211, 1000 AE AMSTERDAM, NETHERLANDS, Países Bajos
Tipo de documento: Article
Volumen: 44 Número: 4
Páginas: 1065-1070
WOS Id: 000263699600007