Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study.

摘要: The properties of the (n,n) icosahedral family carbon fullerenes up to n = 10 (6000 atoms) have been investigated through ab initio quantum-mechanical simulation by using a Gaussian type basis set double zeta quality with polarization functions (84000 atomic orbitals for largest case), hybrid B3LYP functional and CRYSTAL14 code featuring generalization symmetry treatment. geometry giant shows features, between polyhedron sphere; as increases, it approaches former. Hexagon rings at face centres take planar, graphene-like configuration; 12 pentagon vertices impose, however, severe structural constraint which hexagon edges must adapt smoothly, adopting bent (rather than sharp) transversal profile an inward longitudinal curvature. HOMO LUMO electronic levels, well band gap, are described power laws. gap is predicted become zero ≥ 34 (69360 atoms). excess energy respect ideal graphene sheet goes following log(Nat)/Nat law, continuum elastic theory applied graphene; limits adopted model briefly outlined. Compared larger series, C60 unique features all considered properties; C240 presents minor energetic peculiarities, too.