Theoretical Investigation of the Sensing of CH2O Molecule Using Pristine, B and Ga Doped AlN Nanosheets

In this research the adsorption of CH2O molecule on pristine AlN nanosheet along with theB and Ga doped nanosheets was investigated theoretically. In this respect, density functionaltheory methods with the application of PBE functional[1-2] and 6-31G* basis set[3] andconsidering two dimensional periodic boundary condition (PBC). A two dimensional six memberring with the size of ~12.59×12.59 Å2 was considered and the geometries of the nanosheet/CH2Ocomplex was optimized using the aforementioned method. Quantum theory of atoms inmolecules (QTAIM) and Natural Bond Orbital (NBO) analysis were also used to reveal thenature of the interaction between nanosheet and CH2O molecule. It was found that, CH2Omolecule can absorb chemically on pristine and doped nanosheet with adsorptions energies of -16.85,-14.40 and -13.05 Kcal/mol for pristine, B and Ga doped nanosheets. Based on theQTAIM and NBO analysis it can also be say that the most important interaction betweennanosheet and CH2O molecule is the bonding between O atom from CH2O and Al atom fromnanosheets, where the 2P-electrons of O were Shared to the 2P-orbitals of Al in a Luis acid-basemanner. There is also a strong hydrogen bonding between H atom from CH2O and N atom ofnanosheet. Finally, it can be concluded that the considered nanosheets are good Candidates forselective sensing of CH2O molecule for medical or industrial applications.

کلیدواژه ها:

Nanosheet ، AlN ، DFT ، CH2O ، QTAIM ، NBO