Electronic structure of icosahedral fullerenes

In this article, a new method was proposed to solve the Huckel Hamiltonian of any fullerene with a certain point group as its symmetry. This method was applied to calculate the pi energy levels of icosahedral fullerenes C-n (I-h, n = 60h(2), 25 greater than or equal to h > 0), C-n (I-h, n = 20h(2), 39 greater than or equal to h > 0), and C-n (I, n = 20(h(2) + hk + k(2)), 20 - k greater than or equal to h > k > 0), where h and k are two integers. From the calculated results, certain general rules were obtained for the stability and chemical reactivity of icosahedral fullerenes. (C) 1997 John Wiley & Sons, Inc.