Atomic-scale theory and simulation of electronic and fluidic transport in carbon nanotubes

Yongqiang Xue

doi:10.1117/12.681003

8 September 2006 Atomic-scale theory and simulation of electronic and fluidic transport in carbon nanotubes

Yongqiang Xue

Proceedings Volume 6328, Nanomodeling II; 63280A (2006) https://doi.org/10.1117/12.681003
Event: SPIE Optics + Photonics, 2006, San Diego, California, United States

Abstract

We present theoretical study of carbon nanotubes as novel transport channels for electrons and molecules using atomistic simulation. For electronic transport, we present self-consistent tight-binding study of the electronic and transport properties of semiconducting carbon nanotubes in contact with metal electrodes at different contact geometries. We analyze the Schottky barrier effect at the metal-nanotube interface by examining the electrostatics, the band line up and the conductance of the metal-nanotube wire-metal junction as a function of the nanotube channel length. For molecular transport, we analyze the dynamics of rigid and semi-flexible molecules spontaneously inserted into the nanotubes as engineered flow channels in aqueous environment. We show that in the absence of water solvation, the van der Waals interaction between the molecule and the nanotube wall can induce a rapid spontaneous encapsulation of the molecule inside the nanotube channel. The encapsulation process is strongly impeded for nanotube dissolved in water due to the competition between the van der Waals, hydrophobic and hydrogen bonding interactions in the nanotube/water/molecule complex.

Citation Download Citation

Yongqiang Xue "Atomic-scale theory and simulation of electronic and fluidic transport in carbon nanotubes", Proc. SPIE 6328, Nanomodeling II, 63280A (8 September 2006); https://doi.org/10.1117/12.681003

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