Motaharehm Noormohammadbeigi
Young Researcher and Elite Club, Arak Branch, Islamic Azad University, Arak, Iran
[ 1 ] - Chemisorption of Pyrimidine Nucleotide Onto Exterior Surface of Pristine B12N12 Nanocluster: A Theoretical Study
In this research, the interaction of pyrimidine molecule with pristine B12N12 nanocluster is studied in different phases to understand the effect of environment on the electronic properties of the designated adsorption complexes. To this end, the pyrimidine adsorption over B12N12 in the gas phase and water medium is investigated using density functional theory (DFT) at the B97D/6-31+G(d,p) leve...
[ 2 ] - Adsorption of F-, Cl-, Li+ and Na+ on the Exterior Surface of Mg12O12 Nanocage in the Gas Phase and Water Media: A DFT Study
DFT calculations were used to investigate adsorptionof F-, Cl-, Li+ and Na+ ions on the exterior surface of Mg12O12 nanocage in the gas phase and water media. The most favorite position for adsorption of the studied anions and cations are atop of Mg and O atoms of Mg12O12, respectively. The strongest intera...
[ 3 ] - HNO Detection by Nanosized B12N12 Cage: A DFT/TDDFT Study
The interaction of a nitrosyl hydride (HNO) molecule with B12N12 nanocage was explored by means of density functional calculations. It was found that HNO prefers to be adsorbing on a boron atom of the cage with adsorption energy of -0.65 eV. This adsorption process significantly shifts the HOMO-LUMO gap (Eg) of the cage to lower energies, thereby reducing Eg of the cage from 6.84 to 2.45 eV. Ti...
نویسندگان همکار