Nano Archive

The interaction of a gold atom with carbon nanohorn and carbon nanotube tips and their complexes with a CO molecule: A first principle calculation

Khongpracha, P. and Probst, M. and Limtrakul, J. (2008) The interaction of a gold atom with carbon nanohorn and carbon nanotube tips and their complexes with a CO molecule: A first principle calculation. EUROPEAN PHYSICAL JOURNAL D, 48 (2). pp. 211-219.

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Official URL: http://www.springerlink.com/content/e5356pg61w4w77...

Abstract

The interactions of a gold atom with: (a) a single-wall carbon nanohorn (SWNH) conic tip; (b) with a single-wall carbon nanotube (SWNT) tip; and (c) their complexes with a CO molecule were studied using first-principle calculations based on density functional theory. The analysis of the pyramidalization angle (theta(p)) as well as the pi-orbital misalignment angles indicate that there should be many reactive carbon sites on the tips of SWNH and SWNT. It was found that SWNH provides reactive sites that can more selectively interact with the target atom. We identified five sites on both the SWNT tip and the nanohorn where attachment of a gold atom leads to a stable complex. This metal is found to be bi-coordinated with the tip of SWNH, while it is mono-coordinated with the SWNT tip. The largest interaction energies are -10.75 kcal/mol and -16.17 kcal/mol, respectively. The CO probe molecule binds to Au on the Au/SWNH or Au/SWNT tips with interaction energies of -22.34 and -18.29 kcal/mol, respectively. The main contributions of the interaction with both carbon nanostructures stems from sigma-donation and pi-backbonding. The results suggest that SWNHs could be one of the promising candidates for the development of high-specifity nanosensors.

Item Type:Article
Subjects:Physical Science > Nanophysics
Physical Science > Nano objects
Material Science > Nanostructured materials
Material Science > Nanochemistry
ID Code:1231
Deposited By:Anuj Seth
Deposited On:16 Dec 2008 10:26
Last Modified:20 Jan 2009 10:05

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