Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets
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| 024 | 7 | 0 | |a 10.1007/s00894-015-2648-7 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2648-7 | ||
| 245 | 0 | 0 | |a Adsorption of carbon monoxide on the pristine, B- and Al-doped C3N nanosheets |h [Elektronische Daten] |c [Mansoureh Pashangpour, Ali Peyghan] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Sensor |2 nationallicence | |
| 690 | 7 | |a B3LYP |2 nationallicence | |
| 690 | 7 | |a DFT |2 nationallicence | |
| 690 | 7 | |a Graphene |2 nationallicence | |
| 700 | 1 | |a Pashangpour |D Mansoureh |u Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran |4 aut | |
| 700 | 1 | |a Peyghan |D Ali |u Young Researchers and Elite club, Central Tehran Branch, Islamic Azad University, Tehran, Iran |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-7 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2648-7 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00894-015-2648-7 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Pashangpour |D Mansoureh |u Department of Physics, College of Science, Islamshahr Branch, Islamic Azad University, Islamshahr, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Peyghan |D Ali |u Young Researchers and Elite club, Central Tehran Branch, Islamic Azad University, Tehran, Iran |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/5(2015-05-01), 1-7 |x 1610-2940 |q 21:5<1 |1 2015 |2 21 |o 894 | ||