Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine

A.      Poater; A.G.      Saliner; L.      Cavallo; M.      Poch; M.      Sola; A.P.      Worth

doi:10.2174/092986712803530548

Abstract

The distinctive characteristics of nanoparticles, resulting from properties that arise at the nano-scale, underlie their potential applications in the biomedical sector. However, the very same characteristics also result in widespread concerns about the potentially toxic effects of nanoparticles. Given the large number of nanoparticles that are being developed for possible biomedical use, there is a need to develop rapid screening methods based on in silico methods. This study illustrates the application of conceptual Density Functional Theory (DFT) to some carbon nanotubes (CNTs) optimized by means of static DFT calculations. The computational efforts are focused on the geometry of a family of packed narrow-diameter carbon nanotubes (CNTs) formed by units from four to twelve carbons evaluating the strength of the C-C bonds by means of Mayer Bond Orders (MBO). Thus, width and length are geometrical features that might be used to tune the electronic properties of the CNTs. At infinite length, partial semi-conductor characteristics are expected.

Keywords: Carbon nanoneedle (CNN), chemical hardness, computational modeling, conceptual DFT, electrophilicity, drug carrier, nanomedicine, narrow-diameter carbon nanotube (CNT), structure-property relationship