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Electronic structure of Pd‐covered (10,0) carbon nanotube
Author(s) -
Zhu Wenguang,
Kaxiras Efthimios
Publication year - 2006
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200666815
Subject(s) - carbon nanotube , carbon nanotube quantum dot , nanotube , electrode , charge (physics) , materials science , nanotechnology , electrostatics , electronic structure , chemical physics , carbon fibers , density functional theory , metal , condensed matter physics , chemistry , computational chemistry , physics , composite material , composite number , quantum mechanics , metallurgy
We report a first‐principles study on the electronic structure of a semiconducting (10,0) single‐wall carbon nanotube fully covered by Pd electrode, which closely resembles experimental setups. The equilibrium structure, charge transfer effects, electrostatic potentials, and the density of states are studied in detail, in order to establish whether a barrier exists or not between the natotube and the metal contact. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)