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Effects of Cs Adsorbates on Single-Wall Carbon Nanotubes:
A Density Functional Theory Study

Brahim Akdim1, Xiaofeng Duan2, and Ruth Pachter*, 1

1Air Force Research Laboratory, Materials & Manufacturing Directorate, AFRL/ML,
Wright-Patterson Air Force Base, Ohio, 45433 USA

2Aeronautical Systems Center Major Shared Resource Center for High Performance Computing, ASC/HP,
Wright-Patterson Air Force Base, Ohio, 45433 USA

This is an abstract for a presentation given at the
11th Foresight Conference on Molecular Nanotechnology

 

In our ongoing interest in gaining insight into the effects of Cs adsorbates on field emission characteristics in single-wall carbon nanotubes, specifically the experimentally observed enhancement by Cs intercalation or deposition, we report he results of a theoretical study applying density functional theory, on the effects of Cs adsorption at tips of SWNTs for capped and uncapped geometries. Adsorption mechanisms that take place at the tip, also including the effects of an electric field, are described, highlighting configurations that alter emission properties. Changes in the first ionization potentials upon Cs adsorption are consistent with the experimentally observed current enhancement, demonstrating the usefulness of first principles calculations in understanding adsorption mechanisms, and the prediction of properties related to field emission.

Abstract in Microsoft Word® format 20,294 bytes


*Corresponding Address:
Ruth Pachter
Aeronautical Systems Center Major Shared Resource Center for High Performance Computing, ASC/HP,
Wright-Patterson Air Force Base,
3005 P St. Bldg. 651
Fairborn, Ohio, 45433 USA
Phone: (937) 2553808 Fax: (937) 2551128
Email: Ruth.Pachter@wpafb.af.mil



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