سال انتشار: ۱۳۸۷

محل انتشار: دومین کنگره بین المللی علوم و فناوری نانو

تعداد صفحات: ۳

نویسنده(ها):

R Rahimi – Department of Chemistry, University of Science and Technology
F Moharrami – Department of Chemistry, University of Science and Technology.

چکیده:

Theoretical DFT study of Interaction of Curved and Flat Molecular Surfaces are investigated by density functions theory (DFT) with the standard B3LYP functional.The asymmetric unit in these compounds consists of a C60 molecule, two metalloporphyrins. In each compound the C60 cage is fully ordered. The fullerene is positioned so that the closest approach to the cobalt atom involves 6:6 ring junctions.While these distances are too long to represent coordination, they are shorter than normal van der Waals contact