We explore the possibility and potential benefit of rolling a ${\mathrm{Si}}_{2}\mathrm{BN}$ sheet into single-walled nanotubes (NTs). Using density functional theory (DFT), we consider both structural stability impact on nature chemical bonding conduction. The structure is similar to carbon NTs hexagonal boron-nitride (hBN) armchair zigzag configurations with varying diameters. these confirmed...

A Euclidean graph associated with a molecule is defined by a weighted graph with adjacency matrix M = [dij], where for i≠j, dij is the Euclidean distance between the nuclei i and j. In this matrix dii can be taken as zero if all the nuclei are equivalent. Otherwise, one may introduce different weights for distinct nuclei. The aim of this paper is to compute the automorphism group of the Euclide...

We have used high-resolution transmission electron microscopy to resolve the @0001# projected basal plane structure and chirality relationships in boron nitride nanotubes. Evidence for tube growth along both ^101̄0& and ^112̄0& is found. Our results suggest that the ^112̄0& ~armchair! tubes form first. Subsequent growth can take the form of a ^101̄0& ~zig-zag! tube or additional armchair tubes. In ...

The structures of ideal armchair (5,5) single-wall carbon nanotubes (SWCNTs) of different lengths (3.7, 8.8, and 16.0 Å for C(40)H(20), C(80)H(20), and C(140)H(20)) and with 1-10 hydroxyl groups at the end of the nanotube were fully optimized at the B3LYP/3-21G level, and in some cases at the B3LYP/6-31G level, and the energy associated with the attachment of the OH substituent was determined. ...

A method based on density functional theory calculations is proposed for the preparation of chiral controlled single walled carbon nanotubes (SWCNTs) by tailoring the edges of bilayered graphene nanoribbons (GNRs). We find that armchair edged bi-layered GNRs are highly stable and need to be compressed to overcome the energy barrier to form zigzag SWCNTs, while the zigzag edged bi-layered GNRs a...

This paper presents a molecular dynamics (MD) study on the thermally induced buckling of pre-compressed carbon nanotubes (CNTs) using AIREBO interatomic potential. CNTs are compressed at a certain ratio of their critical buckling strain and then undergo a uniform temperature rise. In order to evaluate the chirality effects, armchair and zigzag CNTs are investigated. The results demonstrate that...

Silicon carbide nanotube (SiCNT) come forward in the great variety of nanotubes with higher durability until 1600 oC (in air) while carbon can stay stable 600 air). First five buckling loads single SiCNT placed between source and drain metal electrodes nano sized field effect transistors (FET) is investigated using two different molecular dynamics methods. L.A.M.M.P.S. software Gromacs package ...

Submitted to the NANOTUBE'04 Conference: Fluorescence and Optical Absorption of Single-Walled Carbon Nanotubes Synthesized from Alcohol Yuhei Miyauchi, Satoshi Ogawa, Yasunori Hayashida, Shigeo Maruyama Department of Mechanical Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8656, Japan Contact e-mail: [email protected] Near-infrared fluorescence measuremen...