Web Release Date: February 25,
Ab initio Study of Radial Deformation Plus Vacancy on Carbon Nanotubes: Energetics and Electronic Properties
Departamento de Física, Universidade Federal de Santa Maria, CEP 97105-900, Santa Maria, RS, Brazil
Received January 20, 2003
Revised February 12, 2003
Abstract:
The effects of radial deformation and single vacancy on the electronic properties of a single-wall carbon nanotube are studied through ab initio method. Different paths are considered: the tube is deformed and subsequently a vacancy is produced, or a vacancy is created and the tube is deformed later. The involved energies, band structures, and densities of states following several paths are discussed, and a simple way to induce fundamental changes on the electronic properties is proposed.
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