Ab Initio Study of Topological Defects in Single Walled Carbon Nanotubes and their Effect on Gas Sensing Mechanism

Journal Article · Wed May 25 04:00:00 EDT 2011 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.3587023· OSTI ID:21513233

Srirangarajan, Aarti ^[1]; Kahaly, Mousumi Upadhyay ^[2]

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1. Nanoelectronics Lab, MIMOS BHD., KL, 57000 (Malaysia)
2. DSM/IRAMIS/SPCSI, CEA Saclay, 91191 (France)

We have studied the energetics and charge tranfer of the (10,0) and (6,6) single walled carbon nanotubes with various defects such as monovacancy and Stone-Wales defect and their interaction with the Hydrogen Sulphide gas molecule using Ab Initio based computational method to design Single Walled Carbon Nanotube based gas sensor . We have also investigated the effect of Gold doping in Carbon Nanotubes on the adsorption of Hydrogen Sulphide gas molecule. We demonstrate that the adsorption energy as well as charge transfer is affected by the introduction of defects at the surface of the CNTs resulting in improved sensitivity for the Hydrogen Sulphide gas molecules compared to the pristine CNT.

• OSTI ID: 21513233
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1341; ISSN 0094-243X; ISSN APCPCS
• Country of Publication: United States
• Language: English

Related Subjects

77 NANOSCIENCE AND NANOTECHNOLOGY
ADSORPTION
CARBON
CHALCOGENIDES
CHARGE EXCHANGE
CHARGE TRANSPORT
CRYSTAL DEFECTS
CRYSTAL STRUCTURE
ELEMENTS
GOLD
HYDROGEN COMPOUNDS
HYDROGEN SULFIDES
INTERACTIONS
MATHEMATICS
METALS
MOLECULES
NANOSTRUCTURES
NANOTUBES
NONMETALS
RELAXATION
SENSITIVITY
SENSORS
SORPTION
SULFIDES
SULFUR COMPOUNDS
TOPOLOGY
TRANSITION ELEMENTS