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Molecular-Dynamics Simulations of Collisions of Buckminsterfullerene with Diamond Surfaces

Published online by Cambridge University Press:  28 February 2011

R.C. Mowrey ,
D.W. Brenner ,
B.I. Dunlap ,
J.W. Mintmire  and
C.T. White
R.C. Mowrey
Affiliation:
Code 6119, Naval Research Laboratory, Washington DC 20375–5000
D.W. Brenner
Affiliation:
Code 6119, Naval Research Laboratory, Washington DC 20375–5000
B.I. Dunlap
Affiliation:
Code 6119, Naval Research Laboratory, Washington DC 20375–5000
J.W. Mintmire
Affiliation:
Code 6119, Naval Research Laboratory, Washington DC 20375–5000
C.T. White
Affiliation:
Code 6119, Naval Research Laboratory, Washington DC 20375–5000
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Abstract

We have performed molecular dynamics simulations using a recently developed empirical many-body potential energy function to study the collision of the C60 isomer buckmin-sterfullerene with a hydrogen-terminated diamond surface. The simulations indicate that the cluster can react with the surface and has a larger probability of gaining atoms from the surface than of losing atoms to the surface. We have investigated the dependence of the reaction probability on the initial center-of-mass translational velocity of the cluster. The structures and energy distributions of the product clusters have been determined. Both inelastically and reactively scattered clusters have large amounts of internal energy which suggests that gas-phase dissociation is likely.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 206: Symposium G – Clusters and Cluster-Assembled Materials , 1990 , 357
Copyright
Copyright © Materials Research Society 1991

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References

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