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A new approach to modelling tetrahedral amorphous carbon

Walters, J.K., Gilkes, K.W.R., Wicks, James D, Newport, Robert J. (1997) A new approach to modelling tetrahedral amorphous carbon. Journal of Physics: Condensed Matter, 9 (34). L457-L463. ISSN 0953-8984. (doi:10.1088/0953-8984/9/34/001) (KAR id:15988)

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We have generated a new model for the structure of tetrahedral amorphous carbon using a modified reverse Monte Carlo modelling method. The novel feature of this approach is the definition of three different types of carbon atom, corresponding to tetrahedral, planar and linear bonding conformations. The particular strengths of the method are the large model size (3000 atoms), that all the possible arrangements of sp(3) and sp(2) bonds are allowed, and that no interatomic potential is required. For the first time we have determined the distribution of sp(2) bonded sites within the predominantly disordered tetrahedral structure, and we find that they form polymer-like chains and small clusters which connect the sp(3) bonded regions.

Item Type: Article
DOI/Identification number: 10.1088/0953-8984/9/34/001
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: J.M. Smith
Date Deposited: 29 Apr 2009 13:42 UTC
Last Modified: 26 Jun 2019 09:16 UTC
Resource URI: (The current URI for this page, for reference purposes)
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