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Computational Study of Interstitial Hydrogen Atoms in Nano-Diamond Grains Embedded in an Amorphous Carbon Shell

Published online by Cambridge University Press:  20 August 2015

Amihai Silverman ,
Alon Hoffman  and
Joan Adler
Amihai Silverman
Affiliation:
Taub Computer Center, Technion-IIT, Haifa 32000, Israel
Alon Hoffman
Affiliation:
Schulich Faculty of Chemistry, Technion-IIT, Haifa 32000, Israel
Joan Adler*
Affiliation:
Department of Physics, Technion-IIT, Haifa 32000, Israel
*
*Corresponding author.Email:phr76ja@technion.ac.il
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Abstract

The properties of hydrogen atoms in a nano-diamond grain surrounded by an amorphous carbon shell are studied with Tight Binding computer simulations. Our samples model nano-diamond grains, of a few nanometers in size, that nucleate within an amorphous carbon matrix, as observed in deposition from a hydrocarbon rich plasma. The calculations show that the average hydrogen interstitial formation energy in the amorphous region is lower than in the nano-diamond core, therefore hydrogen interstitial sites in the in the amorphous region are more stable than in the nano-diamond core. This formation energy difference is the driving force for the diffusion of hydrogen atoms from nano-diamond grains into amorphous carbon regions. An energy well was observed on the amorphous side of the nano-diamond amorphous carbon interface: hydrogen atoms are expected to be trapped here. This scenario agrees with experimental results which show that hydrogen retention of diamond films increases with decreasing grain size, and suggest that hydrogen is bonded and trapped in nano-diamond grain boundaries and on internal grain surfaces.

Keywords

68.55.Ln71.15.Pd79.20.Uv81.05.Uw81.15.GhNano-diamondamorphous-carbonDOSNEXAFSmolecular-dynamicstight-binding
Type
Research Article
Information
Communications in Computational Physics , Volume 9 , Issue 4 , April 2011 , pp. 843 - 858
Copyright
Copyright © Global Science Press Limited 2011

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