Efficient quantum-chemical geometry optimization and the structure of large icosahedral fullerenes

Abstract

Geometry optimization is efficient using generalized Gaunt coefficients, which significantly limit the amount of cross differentiation for multi-center integrals of high-angular-momentum solid-harmonic basis sets. We parameterize the fully analytic formulation of density functional theory (ADFT), called the Slater-Roothaan method, developed in our group to give the exact geometry of C60 fullerene. The parametrized ADFT is subsequently used to optimize geometries of most stable C240, C540, C960, C1500 and C2160 icosahedral fullerenes. The calculations are all electron, the orbital basis set includes d functions and the exchange-correlation-potential basis set includes f functions. The calculation of C2160 fullerene employed about 39000 basis functions and is the largest calculation reported on any isolated molecule to-date. The evolution of interatomic distance and atomization energy from C60 to graphite has been investigated.

minor revision, typos corrected

References in corpus (3)

• The limitations of Slater's element-dependent exchange functional from analytic density functional theory
• Accurate molecular energies by extrapolation of atomic energies using an analytic quantum mechanical model
• On optimal values of alpha for the analytic Hartree-Fock-Slater method

Cited by in corpus (5)

• Static dielectric response of icosahedral fullerenes from C60 to C2160 by an all electron density functional theory
• Formation of nickel clusters wrapped in carbon cages: towards new endohedral metallofullerene synthesis
• Comparative study of unscreened and screened molecular static linear polarizability in the Hartree-Fock, hybrid-density functional, and density functional models
• Quantum transport through single and multilayer icosahedral fullerenes
• Dipole moments from atomic-number-dependent potentials in analytic density-functional theory