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Effect of edge passivated by hydrogen on the transport properties of finite- size metallic carbon nanotube-based molecular devices
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
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2012 (English)In: Advances in Nanodevices and Nanofabrication: Selected Publications from Symposium of Nanodevices and Nanofabrication in ICMAT2011, Pan Stanford Publishing, 2012, 153-161 p.Chapter in book (Refereed)
Abstract [en]

In this chapter, the effect of edge passivated by hydrogen on the electronic and transport properties of the molecular devices of finite-size metallic carbon nanotubes (CNTs) is investigated by using density-functional theory in combination with Green's function method. Three types of hydrogenations are considered for the edge carbon atoms at the two open ends of the CNTs. The calculated energy gap between the highest occupied and the lowest unoccupied molecular orbitals decreases with increasing the length of the CNTs for the three hydrogen-passivated cases, respectively. Nonlinear current-voltage (I-V) curves and quantum conductance have been obtained in all junctions. It is shown that the electronic properties of the finite-size CNTs and the transport properties are sensitive to the passivation types of edge. With increasing the hydrogen passivation concentration of edge carbon atoms, it is indicated that the I-V characteristics have obviously the widening of bandgap and the decreasing of the quantum conductance.

Place, publisher, year, edition, pages
Pan Stanford Publishing, 2012. 153-161 p.
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-144813ISI: 000351339700008ScopusID: 2-s2.0-84881837025ISBN: 978-981436454-6OAI: diva2:716622

QC 20140512

Available from: 2014-05-12 Created: 2014-04-29 Last updated: 2015-12-08Bibliographically approved

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