Systematic ab initio study of curvature effects in carbon nanotubes
Date
2002
Authors
Advisor
Instructor
Source Title
Physical Review B
Print ISSN
0163-1829
Electronic ISSN
Publisher
American Physical Society
Volume
65
Issue
15
Pages
153405-1 - 153405-4
Language
English
Type
Article
Journal Title
Journal ISSN
Volume Title
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.