In this research, geometrical structures of armchair single walled boron nitride nanotube (SWBNNT) and armchair single walled aluminum nitride nanotube (SWAlNNT) were optimized by Density Functional Theory (DFT) in the gas phase, both having the same length of 5 angstrom and n=9, m=9. B3LYP/6-31G* level of theory have been used to determine and compare electronic properties, n...

Chirality-dependent van Hove singularities ~vHs! of the one-dimensional electronic density of states ~DOS! are discussed in connection with resonant Raman spectroscopy. The effect of trigonal warping on the energy dispersion relations near the Fermi energy splits the peaks of the density of states for metallic nanotubes, and the magnitude of this effect depends on the chiral angle of the carbon...

We report structural, elastic, and electronic properties of selected, deformed, single-wall carbon nanotubes under uniaxial strain. We utilized a generalized gradient approximation potential of density functional theory and the linear combination of atomic orbital formalism. We discuss bond-lengths, tubule radii, and the band gaps as functions of tension and compression strain for carbon nanotu...

– Samples of single-wall carbon nanotubes containing tubes with an “armchair” wrapping have been produced and exhibit metallic behavior with an intrinsic resistivity which increases approximately linearly with temperature over a wide temperature range. Here we study the coupling of the conduction electrons to long-wavelength torsional shape fluctuations, or twistons. A one-dimensional theory of...

Please cite the original version: Mustonen, K. & Laiho, P. & Kaskela, A. & Zhu, Z. & Reynaud, O. & Houbenov, N. & Tian, Y. & Susi, T. & Jiang, H. & Nasibulin, A. G. & Kauppinen, Esko I. 2015. Gas phase synthesis of non-bundled, small diameter single-walled carbon nanotubes with near-armchair chiralities. Applied Physics Letters. Volume 107, Issue 1. 013106/1-5. ISSN 0003-6951 (printed). DOI: 10...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

Adsorption of CO2 on the surface of Single-wall zigzag (5,0) and armchair (4,4) carbon nanotubes (SWCNTs) were studied through using density functional theory (DFT) calculations. Optimizations of geometric were performed at the B3PW91 level of 6-311++G** method standard basis set using GAUSSIAN 03 package of program [1]. Structural models were optimized and adsorption energies, band gap, charge...

Mobeen Munir 1, Waqas Nazeer 1, Shazia Rafique 2 and Shin Min Kang 3,4,* 1 Division of Science and Technology, University of Education, Lahore 54000, Pakistan; [email protected] (M.M.); [email protected] (W.N.) 2 Center for Excellence in Molecular Biology, Punjab University Lahore, Lahore 53700, Pakistan; [email protected] 3 Department of Mathematics and Research Institute of Natural ...