Nastaran Ahmadaghaei
Department of Chemistry, College of chemistry, Yadegar-e-Imam Khomeini (RAH) Branch, Islamic Azad University, Tehran, Iran
[ 1 ] - Adsorption of Phosphine on a BN Nanosurface
Electrical sensitivity of a Boron Nitride Nano Sheet (BNNS) to phosphine (PH3) molecule is studied using Density Functional Theory (DFT) calculations at the B3LYP/6-31G(d) level of theory. The adsorption energy (Ead) of phosphine on the surface of the pristine Nanosheet is about -678.96×1019eV. Pristine BNNS is a suitable adsorbent for phosphine and can be u...
[ 2 ] - Adsorption of Aniline Toxic Gas on a BeO Nanotube
Electrical sensitivity of a beryllium oxide nanotube (BeONT) was examined toward aniline (C6H5 NH2) molecule by using Density Functional Theory (DFT) calculations at the B3LYP/6-31G (d) level, and it was found that the adsorption energy (Ead) of aniline on the pristine nanotubes is about -19.06kcal/mol. However, when nanotube has been doped by P a...
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