P. PannopardP. KhongprachaM. ProbstJ. LimtrakulMahidol UniversityKasetsart UniversityUniversity of Innsbruck2018-09-132018-09-132009-08-01Journal of Molecular Graphics and Modelling. Vol.28, No.1 (2009), 62-69109332632-s2.0-69249229727https://repository.li.mahidol.ac.th/handle/20.500.14594/27408The limitations of intrinsic carbon nanotube (CNT) based devices to examine toxic gases motivate us to investigate novel sensors which can possibly overcome sensitivity problems. Pt-CNT assemblies (with Pt deposited externally as well as internally Pt-doped ones) interacting with NO2and NH3are studied and compared with unmodified CNTs. DFT calculations show that Pt can enhance adsorption and charge transfer processes to a very large degree. Incoming gas molecules cause changes in the electronic structure and charge distribution of the Pt-substituted CNTs that are both larger and more far-reaching than in their unmodified counterparts. Their relatively high stability is unaffected by the complexation with NO2and NH3. CNTs with defective surface were also investigated. The sensing performance of Pt-doped CNT is found to be superior to defected CNTs. © 2009 Elsevier Inc. All rights reserved.Mahidol UniversityChemistryComputer ScienceMaterials ScienceArticleSCOPUS10.1016/j.jmgm.2009.04.005