Title of article :
Computational determination of character table and symmetry of fullerenes cage as C24 and C28
Author/Authors :
Eslami Moghadam ، Mahboube Chemistry and Chemical Engineering Research Center of Iran , Abolhosseini Shahrnoy ، Abdolghafar - Tarbiat Modares University , Karimi ، Taghi - Payame Noor University , Alyar ، Satar - Azad University, Bonab Branch
Abstract :
Fullerene chemistry is nowadays a wellestablished field of both theoretical and experimental investigations. This study considers the symmetry of small fullerenes cage C24 and C28. Using PM3 program for C24 and C28 fullerenes, Oh and Td symmetry were confirmed, respectively. The mentioned algorithm to compute the automorphism group of these fullerenes with connectivity and geometry of their symmetry point groups was improved. Here, we computed the symmetry of these small fullerenes by simple method such as Groups, Algorithms and Programming (GAP) system. It was proved that there are groups of order 48 which has 10 conjugacy classes for C24 and 24 which has 5 conjugacy classes for C28, respectively. Also, the conjugacy classes and character table were computed.
Keywords :
Character table , fullerene , symmetry , GAP , hyperchem
Journal title :
Iranian Chemical Communication
Journal title :
Iranian Chemical Communication