First-principles investigation of the interaction of gold and palladium with armchair carbon nanotube

TitleFirst-principles investigation of the interaction of gold and palladium with armchair carbon nanotube
Publication TypeArticolo su Rivista peer-reviewed
Year of Publication2010
AuthorsBuonocore, F.
JournalMolecular Simulation
KeywordsAdsorption, Adsorption mechanism, Anti-bonding state, Armchair carbon nanotubes, Au(1 1 1 ), Carbon dimers, Carbon nanotubes, Contact geometry, D orbitals, Density functional theory, Density functionals, Fermi energy, First-principles density functional theory, First-principles investigations, Gold surfaces, interconnects, Large diameter, Metal electrodes, Metal lattices, Metals, Oligomers, Orbitals, Palladium, Partial density of state, Physisorbed, Schottky barrier diodes, Schottky barriers, Side walls, Single-wall carbon nanotubes, Single-walled carbon nanotubes (SWCN), Strong interaction, Theoretical models

In this paper, we investigate the adsorption mechanisms at the interface between carbon nanotubes and metal electrodes that can influence the Schottky barrier (SB). We developed a theoretical model based on the first-principles density functional theory for the interaction of an armchair single-wall carbon nanotube (SWNT) with either Au(111) or Pd(111) surface. We considered the side-wall contact by modelling the full SWNT as well as the end-contact geometry using the graphene ribbon model to mimic the contact with very large diameter nanotubes. Strong interaction has been found for the Pd-SWNT interface where the partial density of states (DOS) shows that d-orbitals of palladium are dominant at the Fermi energy so that the hybrid Pd-orbitals have the correct symmetry to overlap withπelectrons and form covalent bonds. The SWNT can only be physisorbed on the gold surface for which the contribution to the DOS of the d-orbitals is very low. Moreover, the filling of antibonding states makes the Au-SWNT bond unstable. The average and 'atom to atom' energy barriers at the interface have been evaluated. The matching of open-edge carbon dimers with metal lattice in the end-contact geometry is more likely for large diameter SWNTs and this makes lower the SB at the interface. © 2010 Taylor & Francis.


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