EMPIRICAL POTENTIALS FOR C-SI-H SYSTEMS WITH APPLICATION TO C-60 INTERACTIONS WITH SI CRYSTAL-SURFACES

Authors
BEARDMORE K SMITH R
Citation
K. Beardmore et R. Smith, EMPIRICAL POTENTIALS FOR C-SI-H SYSTEMS WITH APPLICATION TO C-60 INTERACTIONS WITH SI CRYSTAL-SURFACES, Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties, 74(6), 1996, pp. 1439-1466
Citations number
32
Categorie Soggetti
Physics, Applied","Material Science","Physics, Condensed Matter","Metallurgy & Metallurigical Engineering
Journal title
Philosophical magazine. A. Physics of condensed matter. Structure, defects and mechanical properties → ACNP
ISSN journal
13642804
Volume
74
Issue
6
Year of publication
1996
Pages
1439 - 1466
Database
ISI
SICI code
1364-2804(1996)74:6<1439:EPFCSW>2.0.ZU;2-L
Abstract
A semiempirical potential is developed for modelling both the chemistr y and the bulk properties of C-Si-H systems based on the Tersoff formu lation. The potentials are compared with the known energetics of small Si-H-C clusters with good results. The potential is used to investiga te the interaction of C-60 With hydrogenated crystal surfaces in the e nergy range 100-250eV. The simulations show that a wide variety of int eractions is possible. The molecule can stick on the surface either di rectly or by bouncing across the surface. Reflection from the surface is also possible.