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Theoretical Investigation of Fluorinated and Hydrocenated Diamond <100> Filks

Published online by Cambridge University Press:  25 February 2011

Mark R. Pederson  and
Warren E. Pickett
Mark R. Pederson
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Code 4692, Washington, D.C. 20375–5000
Warren E. Pickett
Affiliation:
Complex Systems Theory Branch, Naval Research Laboratory, Code 4692, Washington, D.C. 20375–5000
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Abstract

To investigate some of the fundamental differences between halogen and hydrogen assisted diamond film growth we have performed several calculations related to the <100> diamond surface. The models used in these investigations include ten-layer periodic slabs of free standing fluorinated diamond films as well as isolated clusters [C21F6H20]. For purposes of comparison, we have also performed calculations on models of the hydrogenated <100> surface. The calculations are performed within the density-functional framework using LCAO and LAPW computational methods. We have considered two geometries of a monofluoride surface. The first surface, best described as an ideal l×l surface with a monolayer of ionically bonded fluorines, exhibits a metallic density of states in contrast to a 2×l reconstructed surface with chemically bonded fluorines that is found to be insulating. We compare theoretical carbon core level shifts with experimental values and discuss growth models based on these surface calculations.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 270: Symposium M – Novel Forms of Carbon , 1992 , 389
Copyright
Copyright © Materials Research Society 1992

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References

REFERENCES

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