Silicon nanotubes with distinct bond lengths

Authors

Richard Lee, University of WollongongFollow
Barry J. Cox, University of WollongongFollow
James Hill, University of WollongongFollow

RIS ID

33616

Publication Details

Lee, R., Cox, B. & Hill, J. (2010). Silicon nanotubes with distinct bond lengths. Journal of Mathematical Chemistry, 47 (2), 569-589.

Abstract

In this paper, we extend both the rolled-up and the polyhedral models for single-walled silicon nanotubes with equal bond lengths to models having distinct bond lengths. The silicon nanotubes considered here are assumed to be formed by sp3 hybridization with different bond lengths so that the nanotube lattice is assumed to comprise only skew rhombi. Beginning with the three postulates that all bonds lying on the same helix are equal, all adjacent bond angles are equal, and all atoms are equidistant from a common axis of symmetry, we derive exact formulae for the polyhedral geometric parameters such as chiral angles, bond angles, radius and unit cell length. The polyhedral model presented here with distinct bond lengths includes both the rolled-up model with distinct bond lengths which arises from the first term of an asymptotic expansion, and an existing polyhedral model of the authors which assumes equal bond lengths. Finally, some molecular dynamics simulations are undertaken for comparison with the geometricmodel. These simulations startwith equal bond lengths and then stabilize in such a way that two distinct bond lengths emerge.