Bandgaps of zigzag finite-length nanotubes ab initio calculations: ground state degeneracy and single-electron spectra

Mikhail Mestechkin; Vladimir Zubkov

doi:10.1117/12.598350

16 May 2005 Bandgaps of zigzag finite-length nanotubes ab initio calculations: ground state degeneracy and single-electron spectra

Mikhail Mestechkin, Vladimir Zubkov

Author Affiliations +

Proceedings Volume 5763, Smart Structures and Materials 2005: Smart Electronics, MEMS, BioMEMS, and Nanotechnology; (2005) https://doi.org/10.1117/12.598350
Event: SPIE Smart Structures and Materials + Nondestructive Evaluation and Health Monitoring, 2005, San Diego, California, United States

Abstract

Different versions of ab initio quantum chemical models (cluster and periodic boundary conditions approximations) have been used to analyze the effect of finite length and the partial filling of the highest occupied orbital on the band-gaps of carbon nanotubes. In agreement with the previous calculations in the tight-binding approximation and pi-electron open shell model, it has been shown that the ground state of the nanotube with the zigzag structure is triplet. It has been confirmed that these tubes exhibit metallic or semiconductor properties with a very narrow half-filled conduction band. The band-gap is of order few tens of eV, and it is estimated that approximately 0.1-0.2% of pi-electrons belong to the conduction band of finite zigzag nanotubes. The triplet state is predicted to be the ground state of finite-length carbon nanotubes.

Citation Download Citation

Mikhail Mestechkin and Vladimir Zubkov "Bandgaps of zigzag finite-length nanotubes ab initio calculations: ground state degeneracy and single-electron spectra", Proc. SPIE 5763, Smart Structures and Materials 2005: Smart Electronics, MEMS, BioMEMS, and Nanotechnology, (16 May 2005); https://doi.org/10.1117/12.598350

ACCESS THE FULL ARTICLE

INSTITUTIONAL
Select your institution to access the SPIE Digital Library.

SELECT YOUR INSTITUTION

PERSONAL
Sign in with your SPIE account to access your personal subscriptions or to use specific features such as save to my library, sign up for alerts, save searches, etc.

PERSONAL SIGN IN

No SPIE Account? Create one

PURCHASE THIS CONTENT

SUBSCRIBE TO DIGITAL LIBRARY

50 downloads per 1-year subscription

Members: $195

Non-members: $335 ADD TO CART

25 downloads per 1 - year subscription

Members: $145

Non-members: $250 ADD TO CART

PURCHASE SINGLE ARTICLE

Includes PDF, HTML & Video, when available

Members: $17.00

Non-members: $21.00 ADD TO CART

PROCEEDINGS
7 PAGES

DOWNLOAD PAPER SAVE TO MY LIBRARY

GET CITATION

RIGHTS & PERMISSIONS

Get copyright permission Get copyright permission on Copyright Marketplace

KEYWORDS

Chemical species

Carbon nanotubes

Carbon

Chemical analysis

Semiconductors

Magnetism

Molecules

Show All Keywords

Keywords/Phrases

Search In:

Publication Years