%0 Conference Proceedings %A Alexandrou, E. I.%A %A Bacalis, Naoum C. %E %E Simos, TE%E %E Maroulis, GEditors %D 2009 %T Theoretical Investigation of the Interaction of CH(4) with Al(n) Neutral and Charged Clusters %B International Conference on Computational Methods in Science and Engineering %V 1148 %@ ISBN: 978-0-7354-0685-8 %@ 0094-243X %I Springer New York LLC %P 380–383 %U https://hdl.handle.net/10442/12645 %X We have studied the interaction of CH(4) with Al(n) for n=2,3,4 and 5 each one for total charge = 0, 1 and -1. We calculated the binding energies of CH(4)+Al(n) and CH(3) + Al(n)H, in the two lowest lying spin states, using density functional theory with 6-31G (d,p) basis and B3LYP exchange and correlation functional by the package Gaussian03. These calculations are used to determine the stable position of H and CH(3) near the cluster, and the transition state to break the H-CH(3) bond. %> Αποθετήριο Ήλιος / ΕΙΕ