caa a22 4500 605511586 CHVBK 20210128100651.0 cr unu---uuuuu 210128e20150701xx s 000 0 eng 10.1007/s00894-015-2720-3 doi (NATIONALLICENCE)springer-10.1007/s00894-015-2720-3 Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis [Elektronische Daten] [Anurag Srivastava, Vikash Sharma, Kamalpreet Kaur, Md. Khan, Rajeev Ahuja, V. Rao] 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 Springer-Verlag Berlin Heidelberg, 2015 SWCNT nationallicence Sensor nationallicence HCN nationallicence First principles nationallicence Conductance nationallicence Band structure nationallicence Srivastava Anurag Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut Sharma Vikash Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut Kaur Kamalpreet Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut Khan Md Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut Ahuja Rajeev Condensed Matter Theory Group, Department of Physics & Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden aut Rao V. Biosensor Development Division, Defence Research Development and Establishment, 474002, Gwalior, M.P., India aut Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-7 1610-2940 21:7<1 2015 21 894 https://doi.org/10.1007/s00894-015-2720-3 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/s00894-015-2720-3 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Srivastava Anurag Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Sharma Vikash Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Kaur Kamalpreet Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Khan Md Advanced Materials Research Group, Computational Nanoscience & Technology Lab, ABV—Indian Institute of Information Technology and Management, 474015, Gwalior, M.P., India aut NATIONALLICENCE 700 1- Ahuja Rajeev Condensed Matter Theory Group, Department of Physics & Astronomy, Uppsala University, Box 516, 75120, Uppsala, Sweden aut NATIONALLICENCE 700 1- Rao V. Biosensor Development Division, Defence Research Development and Establishment, 474002, Gwalior, M.P., India aut NATIONALLICENCE 773 0- Journal of Molecular Modeling Springer Berlin Heidelberg 21/7(2015-07-01), 1-7 1610-2940 21:7<1 2015 21 894