Polarizability Study of Fullerene Nano- structures C20 to C300 by Using Monopole- Dipole Interactions Theorem

Abstract: Since the discovery of fullerenes (C n ), one of the main classes of carbon compounds, the unusual structures and physiochemical properties of these molecules have been discovered, and many potential applications and physicochemical properties have been introduced. Up to now, various empty carbon fullerenes with different numbers “n,” such as C 20 through C 300 (like C 60 , C 70 , C 76 , C 82 ,…, C 300) have been obtained. The linear uniform field electric dipole polarizability tensors of 46 fullerenes in the range C 20 through C 240 were calculated by the atom monopole-dipole interaction (AMDI) theory, using the monopole and dipole polarizabilities of the carbon atom found previously to fit polarizability tensors of aromatic hydrocarbons. The structures are taken to be those predicted by molecular dynamics energy optimization. The isotropic mean polarizabilities calculated for C 60 and C 70 are comparable to experimental data from solid film studies and to quantum mechanical calculations. Topological indices are digital values that are assigned based on chemical composition. These values are purported to correlate chemical structures with various chemical and physical properties. They have been successfully used to construct effective and useful mathematical methods to establish clear relationships between structural data and the physical properties of these materials. In this study were extended the calculation of the parameters concern to atom monopole-dipole moment such as Ellipsoid (α 1 to α 3 and ā), AMDI (Atom monopole-dipole interaction theory; α 1 to α 3 and ā) and semi-axes a,b,c of a thin ellipsoidal shell of uniform thickness (in Å, ABC α 1 to α 3 ) by QSAR for C 20 through C 300 .

Keywords: Fullerenes; Polarizability; AMDI theory; Ellipsoid; Semi-axes thin ellipsoidal