A systematic ab-initio study of curvature effects in carbon nanotubes
O. Gulseren, T. Yildirim, S. Ciraci
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.
Create a lesson
Related papers
Exchange Interactions and Magnon Spectra in bcc Fe(001) Thin Films: A Computational Study
Joanna Marciniak, Wojciech Marciniak, Jorge Luis Briseño-Gómez et al.
Growth-induced trade-off between polarity, electrical isolation, and structural quality in AlN grown on Si(111) by plasma-assisted molecular beam epitaxy
Hossein Yazdani, Nhu Tran, Xin Du et al.
Structural identification in general crystalline systems via Voronoi cell topology
Emanuel A. Lazar, Chris H. Rycroft
Modeling electrodeposition of thin films with compact, dendritic, and random morphologies
Fábio D. A. Aarão Reis, Dung di Caprio, Sidiney G. Alves et al.
A Topological\-Geometrical Descriptor (TGD) for Scalable and Interpretable Modeling of Two\-Dimensional Carbon Networks
Rômulo Uriel Liberal de Oliveira, Raphael Matozo Tromer
High-Frequency Mass Transfer Enabling Over-Limiting Currents in Porous Electrodes
Md Abdul Hamid, Kyle C. Smith