Effects of Lagrangian Multipliers on SWCNT in Real Space

TL;DR

This paper compares the electronic properties of specific zigzag SWCNTs using two models, establishing an experimental correlation and analyzing how Lagrangian multipliers influence these properties.

Contribution

It introduces a comparative analysis of Harigaya's and a toy model for SWCNTs, highlighting the effects of bond contributions and Lagrangian multipliers on electronic properties.

Findings

Electronic properties vary between models.

Optical transition frequencies are calculated.

Correlation between models is established.

Abstract

Electronic properties, band width, band gap and van Hove singularities, of (3,0), (4,0) and (9,0) zigzag nanotubes are comparatively investigated in the Harigaya's model and a toy model including the contributions of bonds of different types to the SSH Hamiltonian differently. Optical transition frequencies are calculated. In this way an experimental correlation between the two models is achieved.