Work

Systematicab initiostudy of curvature effects in carbon nanotubes

Year: 2002

Type: article

Abstract: We investigate curvature effects on geometric parameters, energetics, and electronic structure of zigzag nanotubes with fully optimized geometries from first-principle calculations. The calculated curvature energies, which are inversely proportional to the square of radius, are in good agreement with the classical elasticity theory. The variation of the band gap with radius is found to differ from simple rules based on the zone folded graphene bands. Large discrepancies between tight binding and first-principles calculations of the band gap values of small nanotubes are discussed in detail.

Source: Physical review. B, Condensed matter

DOI: 10.1103/physrevb.65.153405

Authors: O. Gülseren, T. Yildirim, S. Ciraci

Institutions: National Institute of Standards and Technology, NIST Center for Neutron Research, University of Pennsylvania, Bilkent University

Language: English

Topic: Graphene research and applications

Subfield: Materials Chemistry

Field: Materials Science

Domain: Physical Sciences

Open Access status: green

Funder: National Science Foundation

Award: US-Turkey Cooperative Research: Experimental and Theoretical Investigation of Nanoscale Materials and Devices Based on Carbon Nanotubes