Electron transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide: first-principles analysis
2015 (English)In: Journal of Molecular Modeling, ISSN 1610-2940, E-ISSN 0948-5023, Vol. 21, no 7, 173Article in journal (Refereed) Published
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.
Place, publisher, year, edition, pages
2015. Vol. 21, no 7, 173
SWCNT, Sensor, HCN, First principles, Conductance, Band structure
Computer Science Biophysics Chemical Sciences
IdentifiersURN: urn:nbn:se:uu:diva-259671DOI: 10.1007/s00894-015-2720-3ISI: 000357458400012OAI: oai:DiVA.org:uu-259671DiVA: diva2:845428