Authors: Barnard, A.S.; Russo, S.P.; Snook, I.K.

Source: Journal of Computational and Theoretical Nanoscience, Volume 2, Number 1, March 2005 , pp. 68-74(7)

Publisher: American Scientific Publishers

Abstract:

Identifying phase transitions involving the delamination of surfaces in nanocarbon systems is important in characterizing these systems. Subtle variations in structure and bonding may carry important chemical implications. Most molecular visualization programs use an algorithm based on the separation distance between atoms to render the bonds of input structures, which does not necessarily recognize the presence of bonds which are in slightly unusual environments e.g., strained bonds. We present here a reliable method of establishing the breaking of C—C bonds during the delamination of a bucky-diamond surface using the electronic charge density, along with a semi-quantitative method of visualizing changes in hybridization of C—C bonds. Using this technique the ambiguity associated with the assignment of bonds as sp³ or sp² bonds may be reduced, and a clear picture of the bonding in nanocarbon systems constructed. We further illustrate the usefulness of this new technique by using it to analyze the bonding in some other carbon nanostructures which involve C—C bonds in unusual situations.

Keywords: NANOCARBON; HYBRIDIZATION; VISUALIZATION; SURFACE STRUCTURE

Document Type: Research article

DOI: http://dx.doi.org/10.1166/jctn.2005.006

Publication date: 2005-03-01

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• Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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