A comparative studyof the interactionof nickel, titanium,palladium, andgold metalswith single-walled carbonnanotubes:A DFT approach

Interactions between transition metal atoms, nickel, titanium, palladium and gold and (3,3), (4,2), (6,0) and(5,1) carbon nanotubes were studied using first principles calculations. The Fermi energy levels of the carbonnanotubesstudiedwerefoundtoincreaseduringinteractionswiththetransitionmetalatoms.Amongstthefourmetals, gold atom was found to have an enhanced interaction with the nanotubes transforming from semi-conductingtoaconductingtube.Titaniumwasalsofoundtoshowsimilarcharacteristicstogoldonlywhentheatomwasplacedinthemiddleofthecarbonnanotubes.Nickelandpalladiumatomsinteractionsdidnotaffectmuchtheelectronicpropertiesofthecarbonnanotubes,withsomeslightchangesintheelectronicpropertiesatsomespecificsitesofthenanotubes.Itisproposedfromthisstudythat,thecarbonnanotube-metalinteractionscould be used as a guide to shed light on the electronic properties of such materials which could become pro-mising engineering materialsand revolutionizethe electronic industry.

Description

An article published by Elsevier B.V. and also available at https://doi.org/10.1016/j.rinp.2019.02.062

Keywords

Carbon nanotubes, Density FunctionalTheory, Transition metals, Fermi energy level

Citation

K.W.Kayang,etal.Results in Physics 12 (2019) 2100–2106. https://doi.org/10.1016/j.rinp.2019.02.062

URI

https://ir.knust.edu.gh/handle/123456789/12658

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