A theoretical study of gas adsorption on Boron nitride Nanocone induced with Zn-porphyrin
کد مقاله : 1058-PHYSCHEM20
نویسندگان:
sattar arshadi *، hojatollah raheimi
Payame Noor University
چکیده مقاله:
The electronic structure of a boron nitride Nano cone with 120 disclination, and some properties that 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 –porphyrin induced boron nitride nano cones (Zn-P-BNNC) and their interaction with CO2 and O2 gaseous molecules on the internal and external sites are investigated for exploring their potential usage as Nano sensors. Moreover the atomic charges calculated by using Natural Bond Orbital (NBO).
The results indicated that dipole moments and energy gaps could reveal the effects of porphyrin on the properties of BNNC. Furthermore the results 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
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