Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis
| LEADER | caa a22 4500 | ||
|---|---|---|---|
| 001 | 605511586 | ||
| 003 | CHVBK | ||
| 005 | 20210128100651.0 | ||
| 007 | cr unu---uuuuu | ||
| 008 | 210128e20150701xx s 000 0 eng | ||
| 024 | 7 | 0 | |a 10.1007/s00894-015-2720-3 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00894-015-2720-3 | ||
| 245 | 0 | 0 | |a Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis |h [Elektronische Daten] |c [Anurag Srivastava, Vikash Sharma, Kamalpreet Kaur, Md. Khan, Rajeev Ahuja, V. Rao] |
| 520 | 3 | |a First-principles analysis based on density functional theory was performed to compute the electronic and transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide. A chiral (4,1) carbon nanotube was found to become less metallic as the number of hydrogen cyanide molecules nearby increased. When there were a sufficient number of hydrogen cyanide molecules close to the nanotube, it became semiconducting. This metallic to semiconducting transformation of the nanotube was verified by analyzing its conductance and current as a function of the number of molecules of hydrogen cyanide present. The conductivity of the carbon nanotube was very high when no hydrogen cyanide molecules were present, but decreased considerably when even just a single hydrogen cyanide molecule approached the surface of the nanotube. Graphical Abstract SWCNT based HCN sensor and its Current vs Bias voltage characteristics | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a SWCNT |2 nationallicence | |
| 690 | 7 | |a Sensor |2 nationallicence | |
| 690 | 7 | |a HCN |2 nationallicence | |
| 690 | 7 | |a First principles |2 nationallicence | |
| 690 | 7 | |a Conductance |2 nationallicence | |
| 690 | 7 | |a Band structure |2 nationallicence | |
| 700 | 1 | |a Srivastava |D Anurag |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Sharma |D Vikash |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Kaur |D Kamalpreet |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Khan |D Md |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | |
| 700 | 1 | |a Ahuja |D Rajeev |u Condensed Matter Theory Group, Department of Physics & Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden |4 aut | |
| 700 | 1 | |a Rao |D V. |u Biosensor Development Division, Defence Research Development and Establishment, 474002, Gwalior, M.P., India |4 aut | |
| 773 | 0 | |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-7 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00894-015-2720-3 |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/s00894-015-2720-3 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Srivastava |D Anurag |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Sharma |D Vikash |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kaur |D Kamalpreet |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Khan |D Md |u Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Ahuja |D Rajeev |u Condensed Matter Theory Group, Department of Physics & Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Rao |D V. |u Biosensor Development Division, Defence Research Development and Establishment, 474002, Gwalior, M.P., India |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Journal of Molecular Modeling |d Springer Berlin Heidelberg |g 21/7(2015-07-01), 1-7 |x 1610-2940 |q 21:7<1 |1 2015 |2 21 |o 894 | ||