Geometric and Electronic Properties of Non-ideal Carbon Nanoscrolls

Abstract

The physical properties of carbon nanoscoll (CNS) were studied by using the first principles methods within the generalized gradient approximation Two different kinds of chiral (armchair and zigzag) CNS s are considered and their properties were compared Bond lengths ground state energies band structures and band gaps are discussed The CNS can be regarded as a rolled up single layer graphene The atoms at the edge are saturated by hydrogen atoms and the C-C bond length near the edge is smaller The minimum diameters of the armchair and zigzag CNSs are 5 54? and 6 95? respectively The total ground state energy is strongly dependent on the width And the energy difference induced by this width dependence is mainly contributed by the van der Waals and the strain energy Armchair CNSs are metallic or semiconductor depending on their widths Zigzag CNSs with an antiferromagnetic arrangement belong to semiconductors And the energy gap is decreased by the width increment

Date of Award	2014 Aug 29
Original language	English
Supervisor	Min-Fa Lin (Supervisor)