Sensor properties of the zigzag (6,0) carbon nanotube and interacting with the DNA base molecules: ab-inito

In this work, we have been investigated the sensor properties of (6, 0) zigzag Carbon nanotube by first principle density functional theory (DFT) calculations. The variations of electrical properties with DNA molecules interaction and hydrogen adsorption and of nanotubes are performed using the CASTEP program package which is DFT code, operating in a plane-wave basis set. The generalized gradient approximation (GGA) is used with the exchage-correlation potential by Wang and Perdew (PW91). The electron-ion interaction was considered in the ultrasoft pseudopotential. The estimated results shown that band gap modifications occur in C nanotube with hydrogen adsorption by inducing a conductor - semiconductor transition.