Metal-nanotube interactions - Binding energies and wetting properties

Chemical Physics Letters

Volumn 395, Issue 1-3, 2004, Pages 7-11

  Maiti, Amitesh ^a   Ricca, Alessandra ^b  

^a ACCELRYS INC   (United States)

^b NASA AMES RESEARCH CENTER   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBE; GOLD; PALLADIUM; PLATINUM;

ARTICLE; ATOM; CHEMICAL INTERACTION; DENSITY FUNCTIONAL THEORY; ENERGY; NANOTUBE; WETTABILITY;

EID: 4344631508     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2004.07.024     Document Type: Article

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22. 13 clusters in this Letter were also computed with spin-restricted DFT. However, the equilibrium structures of these clusters are significantly deformed from an Icosahedral geometry one naively expects [24], and therefore the problem warrants further investigation
23. For isolated atoms, the most stable binding site is on the top of a C-C bond-center, with the energy at a site above the C-atoms being a close second. This result is in agreement with previous calculations on a (8, 0) SWNT [15], and indicates that individual Au, Pd and Pt atoms should move freely on the graphene surface along the C-C bonds
24. It should be noted here that we chose the 13-atom cluster based on the expectation that the lowest structure would be one of exact or approximate icosahedral symmetry. However, both for Pt and Pd, the structure spontaneously deformed from an initially icosadral shape. We have verified the legitimacy of the deformed clusters with accurate spin-DFT Gaussian calculations with the Los Alamos ECP, LanL2DZ, and the hybrid B3LYP functional, and are currently investigating the problem in more detail
25. L.J. Lewis, P. Jensen, N. Combe, and J.-L. Barrat Phys. Rev. B 61 2000 16084
26. In order to minimize the periodicity-mismatch between the metal surface and the SWNT, one needs to determine an appropriate metal plane and a proper direction to align the SWNT axis. Both (5, 0) and (8, 0) SWNTs possess a minimum periodicity of ∼4.2 Å along the nanotube axis. In order to accommodate this periodicity (or its multiple) on low-index surfaces, the (0 0 1) surface of Au, and the (1 1 1) surfaces of Pt and Pd were chosen. For the (0 0 1) Au surface, one smallest period of the SWNT was placed along the 〈1 0 0〉 direction, while for the Pt and Pd (1 1 1) surfaces twice the minimum period of the SWNTs was aligned along the 〈1 1 0〉 axis of a (3 x 2) surface cell, with the other surface vector oriented along 〈0 1 1〉. The resulting strain on the SWNT was compressive in all cases, being 3.4% for Au, 1.4% for Pt, and 2.3% for Pd. Three-layer slabs were used to represent the metal surface, leading to periodic supercells, respectively, with 18 Au, 36 Pd and 36 Pt atoms (in addition to 20 and 32 C-atoms per periodic segment of the (5, 0) and (8, 0) SWNT)