Visualization of hybridization in nanocarbon systems

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.