Coupling of mechanical and electronic properties of carbon nanotubes. Academic Article

abstract

• Because of the potential importance of carbon nanotubes (CNT) in renewable energy and other fields, molecular orbital ab initio calculations are used to study the relation between mechanical and electronic properties of such structures. We estimate a modulus of elasticity of 1.3 TPa and find out that the mechanism of CNT structure deformation is dependent on their chirality. Armchair and chiral nanotubes have ductile deformation fracture while zigzag have both ductile and brittle; on the other hand armchair nanotubes fracture and form two caps while chiral nanotubes adopt a helical-structure conformation. In addition, the energy gap between occupied and unoccupied molecular orbitals increases when nanotubes are under plastic deformation. This strong coupling between mechanical and electrical properties can be used to tune CNT mechanically to specific electronic bandgaps, affecting directly their electromagnetic absorption properties.

authors

• Seminario, Jorge

published proceedings

• J Mol Model

author list (cited authors)

• Cristancho, D., Benitez, L., & Seminario, J. M.

citation count

• 10

complete list of authors

• Cristancho, Dahiyana||Benitez, Laura||Seminario, Jorge M

publication date

• December 2013

publisher

• Springer Nature  Publisher

published in

• Journal of Molecular Modeling  Journal

keywords

• Absorption
• Computer Simulation
• Electromagnetic Radiation
• Nanotechnology
• Nanotubes, Carbon
• Renewable Energy

PubMed Central ID

• 24126827

Digital Object Identifier (DOI)

• 10.1007/s00894-013-2019-1

start page

• 5237

end page

• 5244

volume

• 19

issue

• 12

URL

• http://dx.doi.org/10.1007/s00894-013-2019-1

user-defined tag

• 7 Affordable and Clean Energy