Interaction of scandium and titanium atoms with a carbon surface containing five- and seven-membered rings

Journal Article · Sun Jan 15 00:00:00 EST 2012 · Journal of Experimental and Theoretical Physics

DOI:https://doi.org/10.1134/S1063776111160059· OSTI ID:22027945

Eliseeva, N S ^[1]

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1. Siberian Federal University (Russian Federation)

The use of carbon nanotubes coated by atoms of transition metals to store molecular hydrogen is associated with the problem of the aggregation of these atoms, which leads to the formation of metal clusters. The quantum-chemical simulation of cluster models of the carbon surface of a graphene type with scandium and titanium atoms has been performed. It has been shown that the presence of five- and seven-membered rings, in addition to six-membered rings, in these structures makes it possible to strongly suppress the processes of the migration of metal atoms over the surface, preventing their clustering.

• OSTI ID: 22027945
• Journal Information: Journal of Experimental and Theoretical Physics, Vol. 114, Issue 1; Other Information: Copyright (c) 2012 Pleiades Publishing, Ltd.; Country of input: International Atomic Energy Agency (IAEA); ISSN 1063-7761
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
77 NANOSCIENCE AND NANOTECHNOLOGY
08 HYDROGEN
AGGLOMERATION
ATOMIC CLUSTERS
ATOMS
COMPUTERIZED SIMULATION
GRAPHITE
HYDROGEN
HYDROGEN STORAGE
INTERATOMIC FORCES
NANOTUBES
SCANDIUM
SURFACES
TITANIUM