caa a22 4500 605513309 CHVBK 20210128100659.0 cr unu---uuuuu 210128e20150501xx s 000 0 eng 10.1007/s00894-015-2648-7 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2648-7 Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets [Elektronische Daten] [Mansoureh Pashangpour, Ali Peyghan] The potential application of the intrinsic and extrinsic (8,0) zigzag single-walled C3N nansheets as chemical sensor for CO molecules has been investigated using density functional theory calculations. The calculation shows that the pristine sheet is a semiconductor with a HOMO-LUMO gap (Eg) of about 2.19eV. The pristine and B-doped sheets can weakly adsorb a CO molecule with the adsorption energies of -4.8 and −4.6kcal mol-1, and their electronic properties are not sensitive to this molecule. By replacing a C atom with an Al atom, localized impurity states are induced under the conduction level of the sheet. The binding interaction between the CO molecule and the Al-doped sheet becomes much stronger (Ead = −17.8kcal mol-1). After the adsorption of CO on the Al-dope sheet, the Eg of the sheet is significantly decreased from 1.07 to 0.73eV. This leads to a sizable increase in the resistance of the tube. Thus, the Al-doped sheet can show the presence of CO molecules by an electronic signal because of the change in its resistance and conductivity. Springer-Verlag Berlin Heidelberg, 2015 Sensor nationallicence B3LYP nationallicence DFT nationallicence Graphene nationallicence Pashangpour Mansoureh Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran aut Peyghan Ali Young Researchers and Elite club, Central Tehran Branch, Islamic Azad University, Tehran, Iran aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-7 1610-2940 21:5<1 2015 21 894 https://doi.org/10.1007/s00894-015-2648-7 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00894-015-2648-7 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Pashangpour Mansoureh Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran aut NATIONALLICENCE 700 1- Peyghan Ali Young Researchers and Elite club, Central Tehran Branch, Islamic Azad University, Tehran, Iran aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/5(2015-05-01), 1-7 1610-2940 21:5<1 2015 21 894