2005/12/31 by N. Nemec, Norbert Nemec, David Tománek +3 · 1 citation
Engineering · Materials Science · Physics and Astronomy · #Carbon Nanotubes in Composites #Graphene research and applications #Molecular Junctions and Nanostructures #cond-mat.mes-hall #cond-mat.mtrl-sci
paper · pdf · doi:10.1103/physrevlett.96.076802
published as Physical Review Letters 96, 076802 (2006) · final version, including minor corrections by editor
openalex publication_date 2006/02/23 · arxiv created 2006/03/01 · arxiv updated 2009/12/01 · openalex created_date 2016/06/24 · openalex updated_date 2026/07/28
We combine ab initio density functional theory with transport calculations to provide a microscopic basis for distinguishing between good and poor metal contacts to nanotubes. Comparing Ti and Pd as examples of different contact metals, we trace back the observed superiority of Pd to the nature of the metal-nanotube hybridization. Based on large scale Landauer transport calculations, we suggest that the optimum metal-nanotube contact combines a weak hybridization with a large contact length between the metal and the nanotube.