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Title: Diameter-selective alignment of carbon nanotubes on Si(001) stepped surfaces

We report total-energy electronic-structure calculations based on the density-functional theory that provide stable adsorption sites, structural characteristics, and energy bands of carbon nanotubes (CNTs) adsorbed on the Si(001) stepped surfaces. We choose (5,5), (9,9), and (13,13) armchair CNTs with the diameters of 6.8 Å, 12.2 Å, and 17.6 Å, respectively, as representatives of CNTs and explore all the possible adsorption sites either on the terrace or at step edges. We find that the (9,9) CNT is most favorably adsorbed at the edge of the double-layer step D{sub B} along the 〈110〉 direction, whereas the (5,5) and (13,13) CNTs favor the terrace site where the CNTs are perpendicular to the Si dimer rows. This finding is indicative of the diameter-selective self-organized alignment of CNTs by exploiting the Si surface steps along the particular direction. We also find that the electronic structure of each CNT is modified upon adsorption depending on the adsorption site and the diameter of the CNTs. In particular, the (9,9) CNT at the most stable step edge site becomes semiconducting and the resultant valence and conduction bands exhibit nearly linear dispersion with the effective mass of 0.085 m{sub 0} (m{sub 0}: bare electron mass), preserving the characteristics of the Dirac electrons.more » We also find that the flat bands appear near the Fermi level (E{sub F}) when the (13,13) CNT is adsorbed at the metastable D{sub B} step edge, inferring that spin polarization is possible for the CNT on the Si(001) stepped surface.« less
Authors:
; ; ;  [1]
  1. Department of Applied Physics, The University of Tokyo, Hongo, Tokyo 113-8656 (Japan)
Publication Date:
OSTI Identifier:
22255194
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ADSORPTION; CARBON NANOTUBES; DENSITY FUNCTIONAL METHOD; DISPERSIONS; EFFECTIVE MASS; ELECTRONIC STRUCTURE; ELECTRONS; FERMI LEVEL; SPIN ORIENTATION; SURFACES