Silicon nanotubes with distinct bond lengths |
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Authors: | Richard K F Lee Barry J Cox James M Hill |
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Institution: | (1) Mathematics Institute, University of Warwick, Coventry, UK |
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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 geometric model. These simulations start with equal bond lengths and then stabilize in such a way
that two distinct bond lengths emerge. |
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