Simulations of C sub 60 collisions with a hydrogen-terminated diamond (111) surface

Journal Article · Thu Sep 19 00:00:00 EDT 1991 · Journal of Physical Chemistry; (United States)

DOI:https://doi.org/10.1021/j100172a011· OSTI ID:5189033

Mowrey, R C; Brenner, D W; Dunlap, B I; Mintmire, J W; White, C T ^[1]

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1. Naval Research Lab., Washington, DC (United States)

The stability of C{sub 60} during collisions with a hydrogen-terminated diamond (111) surface was studied by using molecular dynamics simulations. At a collision energy of 150 eV only nonreactive collisions occur. At higher energies nonreactive scattering and two types of reactive collisions occur: (1) exchange of one or more atoms between the molecule and the surface; (2) chemisorption of the C{sub 60} molecule. No dissociation of the rebounding molecules was observed on the time scale of the simulations. However, the scattered molecules contain a large amount of internal energy, which suggests that dissociation may occur at longer times.

• OSTI ID: 5189033
• Journal Information: Journal of Physical Chemistry; (United States), Vol. 95:19; ISSN 0022-3654
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
DIAMONDS
MOLECULE-MOLECULE COLLISIONS
FULLERENES
CHEMISORPTION
DISSOCIATION
EV RANGE 100-1000
MATHEMATICAL MODELS
MILLER INDICES
POTENTIAL ENERGY
SURFACES
THEORETICAL DATA
CARBON
CHEMICAL REACTIONS
COLLISIONS
DATA
ELEMENTAL MINERALS
ELEMENTS
ENERGY
ENERGY RANGE
EV RANGE
INFORMATION
MINERALS
MOLECULE COLLISIONS
NONMETALS
NUMERICAL DATA
SEPARATION PROCESSES
SORPTION
664300* - Atomic & Molecular Physics- Collision Phenomena- (1992-)