Summary: Commun. Comput. Phys.
Vol. 9, No. 4, pp. 843-858
Computational Study of Interstitial Hydrogen
Atoms in Nano-Diamond Grains Embedded
in an Amorphous Carbon Shell
Amihai Silverman1, Alon Hoffman2 and Joan Adler3,
1 Taub Computer Center, Technion-IIT, Haifa 32000, Israel.
2 Schulich Faculty of Chemistry, Technion-IIT, Haifa 32000, Israel.
3 Department of Physics, Technion-IIT, Haifa 32000, Israel.
Received 27 January 2010; Accepted (in revised version) 29 June 2010
Available online 13 October 2010
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