End Functionalization of a Double Walled Carbon Nanotube for Biomedical Application

摘要

A molecular dynamics analysis was performed for a double-walled carbon nanotube (DWNT) based motor driven by an externally applied sinusoidally varying electric field. A possible way to get such a configuration is to end functionalize, the double walled carbon nanotube which promises to accomplish this specific and rare configuration of the induced charges on the surface of the carbon nanotube (CNT). CNTs are also very important from the point of view of application of them for biological applications. In an earlier work, ab initio calculations were done to study the electronic and structural properties of the groups -COOH, -OH, -NH_2, and -CONH_2 functionalized to an (8, 0) SWNT. The systems were shown to have a very stable interaction with the carbon nanotubes. In our earlier work, the charge calculations are done on a single walled carbon nanotube (SWNT) using MOPAC, which is a semi empirical quantum chemistry software package. Effective charge re-distribution studies were observed on addition of a single NH2 atom close to the SWNT. In this work, we calculate the effect of NH2 functionalization to a (5,0)@(15,0) DWNT of infinite length. The symmetric charge distribution of the bare DWNT is observed to be disturbed on addition of a single NH2 in the close proximity of the DWNT. This type of a configuration is important from the point of view of application of the DWNT to act like a nanomotor.