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Ab initio Study of Metal Atoms on SWNT Surface

Published online by Cambridge University Press:  21 March 2011

Shu Peng  and
Kyeongjae Cho
Shu Peng
Affiliation:
Department of Mechanical Engineering, Stanford University, Stanford, CA 94305, USA
Kyeongjae Cho
Affiliation:
Department of Mechanical Engineering, Stanford University, Stanford, CA 94305, USA
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Abstract

Interactions of metal atoms (Al, Ti) with semiconducting single walled carbon nanotube (SWNT) are investigated using first-principles pseudopotential calculations. Six different adsorption configurations for aluminum and titanium atoms are studied. Comparison of the energetics of these metal atoms on (8,0) SWNT surface shows significant differences in binding energy and diffusion barrier. These differences give an insight to explain why most of metal atoms (such as Al) form discrete particles on nanotube while continuous nanowires are obtained by using titanium in the experiment.

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