A theoretical study of gas adsorption on Boron nitride Nanocone induced with Zn-porphyrin

The electronic structure of a boron nitride Nano cone with 120 disclination, and some propertiesthat derive from this structure, were studied by density-functional theory calculations. We design Porphyrin-doped on apex of boron nitride Nano cone. The stabilities and electronic properties of Zinc –porphyrininduced boron nitride nano cones (Zn-P-BNNC) and their interaction with CO2 and O2 gaseous molecules onthe internal and external sites are investigated for exploring their potential usage as Nano sensors. Moreoverthe atomic charges calculated by using Natural Bond Orbital (NBO). The results indicated that dipolemoments and energy gaps could reveal the effects of porphyrin on the properties of BNNC. Furthermore theresults show that the Zn- P-BNNC is the good and selective sensor for the O2 gas in the presence of CO2 gas.

کلیدواژه ها:

Porphyrin ، Nanocone ، Sensor ، Boron Nitride