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Title: Atomic and electronic structure of crystalline–amorphous carbon interfaces
Authors: Kopidakis, Georgios 
Remediakis, Ioannis N. 
Fyta, Maria G. 
Kelires, Pantelis C. 
Keywords: Diamond;Amorphous carbon;Interface;Nanocrystals
Issue Date: 2007
Publisher: Elsevier B.V.
Source: Diamond and Related Materials.Volume 16, Issue 10, October 2007, Pages 1875-1881
Abstract: Interfaces of diamond with amorphous carbon (a-C) are investigated using tight-binding molecular dynamics simulations. Such interfaces are found to be stable, with a-C atoms covalently bonded to the diamond surfaces. The atomic and electronic structure of the a-C region is consistent with previous results on pure a-C and does not depend critically on the diamond face exposed. However, surface properties influence the relative stability of interfaces with high density a-C. In this case, the interfacial region is small and very dense homogeneous a-C grows on diamond. At lower densities, carbon atoms nucleate on diamond surfaces and create an intermediate region between diamond and a-C. The shape of diamond crystals embedded in a-C is predicted using the Wulff construction with appropriately defined energies for surfaces with overlayer material. These predictions are verified by empirical potential simulations of nanodiamond inclusions in a-C matrix. The electronic density of states and the dielectric function, calculated for our samples containing a-C/diamond interfaces, show that optoelectronic properties of these composite materials are dominated by a-C.
ISSN: 0925-9635
Rights: © 2007 Elsevier B.V.
Type: Article
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