Hostname: page-component-8448b6f56d-tj2md Total loading time: 0 Render date: 2024-04-25T06:52:05.283Z Has data issue: false hasContentIssue false
  • English
  • Français

Density-Functional Based MD Studies of Low-Energy Atom Collisions onto Diamond and Graphite

Published online by Cambridge University Press:  15 February 2011

S. Uhlmann ,
U. Stephan ,
Th. Frauenheim  and
G. Seifert
S. Uhlmann
Affiliation:
Theoretische Physik III, Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz, Germany.
U. Stephan
Affiliation:
Theoretische Physik III, Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz, Germany.
Th. Frauenheim
Affiliation:
Theoretische Physik III, Institut für Physik, Technische Universität Chemnitz, D-09107 Chemnitz, Germany.
G. Seifert
Affiliation:
Technische Universität, Institut für Theoretische Physik, Mommsenstrasse 13, D-01062 Dresden.
Get access

Abstract

The near-surface implantation of hyperthermal neutral atoms with (15 - 75) eV onto diamond (111) and graphite substrates is studied by molecular-dynamics (MD) using a density-functional (DF) based non-orthogonal tight-binding (TB) scheme. Depending on the initial energy and the impact point the atoms penetrate beneath the surface forming regions of local disorder and stress. The energy partition during the collision is analyzed yielding results about penetration and displacement threshold. After a final relaxation of the structures the penetration depths of the colliding particles are determined. The structural topology and the electronic properties of the induced defects and surface modifications are discussed. The penetration thresholds for noble gas atoms, hydrogen and carbon and the atomic-size dependent bulge arising after the subplantation process into a graphite substrate have been determined.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 389: Symposium R – Modedling and Simulation of Thin-Film Processing , 1995 , 15
Copyright
Copyright © Materials Research Society 1995

Access options

Get access to the full version of this content by using one of the access options below. (Log in options will check for institutional or personal access. Content may require purchase if you do not have access.)

References

REFERENCES

1 Steffen, H.-J., Marton, D., Rabalais, J. W., Phys. Rev. Lett. 68, 1726 (1992).Google Scholar
2 Marton, D., Boyd, K. J., Lytle, T. E., Rabalais, J. W., Surf. Sci. 282, 113 (1993).Google Scholar
3 Marton, D., Boyd, K. J., Lytle, T., Rabalais, J. W., Phys. Rev. B 48, 6757 (1993).Google Scholar
4 Kaukonen, H.-P., Nieminen, R. M., Phys. Rev. Lett. 68 (1992) 620. Google Scholar
5 Pailthorpe, B. A., J. Appl. Phys. 70, 543 (1991).Google Scholar
6 Seifert, G., Eschrig, H. and Bieger, W., Z. Phys. Chem. (Leipzig) 267, 529 (1986)Google Scholar
7 Porezag, D., Frauenheim, Th., Köhler, Th., Seifert, G., Kaschner, R., Phys. Rev. B. 51 (1995).Google Scholar
8 Pandey, K. C., Phys. Rev. Lett. 57, 2287 (1986).Google Scholar
9 Bernholc, J., Antonelli, A., Sole, T. M. Del, Phys. Rev. Lett. 61, 2689 (1988).Google Scholar
10 Jungnickel, G., Frauenheim, Th., Porezag, D., Blaudeck, P., Stephan, U., and Newport, R. J., Phys. Rev. B 50 (1994) 6709. Google Scholar
11 Frauenheim, Th., Jungnickel, G., Köhler, Th., Stephan, U., Journ. Non-Cryst. Solids 182 (1995) 186. Google Scholar
12 Stephan, U., Frauenheim, Th., Blaudeck, P., and Jungnickel, G., Phys. Rev. B 50 (1994) 1489. Google Scholar
13 Frauenheim, Th., Stephan, U., Blaudeck, P., Porezag, D., Busmann, H.-G., Zimmermann-Edling, W., Lauer, S., Phys. Rev. B 48, 18189 (1993).Google Scholar
14 Blauderk, P., Frauenheim, Th., Bussmann, H.-G., Lill, Th., Phys. Rev. B 49, 11409 (1994).Google Scholar
15 Porezag, D., Pederson, M. R., Frauenheim, Th., Köhler, Th., submitted to Phys. Rev. B (March, 1995).Google Scholar
16 O'Connor, D. J., McDonald, R. J.. Radiation Effects 34, 247 (1977).Google Scholar
17 Köhler, Th., Frauenheim, Th. and Jungnickel, G., MRS 1995, Proceedings, same volume.Google Scholar
18 Koike, J., Parkin, D. M., Mitchell, T. E., Appl. Phys. Lett. 60, 1450 (1992).Google Scholar
19 Stephan, U., Haase, M., J. Phys.: Condens. Matter 5, 9157 (1993).Google Scholar
20 Uhlmann, S., Stephan, U., Frauenheim, Th., Phys. Rev. B 51, 4541 (1995).Google Scholar