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Computational materials synthesis. III. Synthesis of hydrogenated amorphous carbon from molecular precursors

Lookup NU author(s): Professor Steve BullORCiD


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A simple tight-binding model is used to simulate the synthesis of a range of hydrogenated amorphous carbons having differing compositions and formed under differing processing conditions from benzene and ethene molecular precursors. The resultant structures are analyzed and we find both olefinic and delocalized π-bonding systems. In the more dense structures we find highly defected graphitic inclusions crosslinked by fourfold coordinated carbon atoms. In the less dense structures we find chains, weakly attached rings, and large voids. There are both similarities and differences in the structures from different molecular precursors.

Publication metadata

Author(s): Godwin PD, Horsfield AP, Stoneham AM, Bull SJ, Ford IJ, Harker AH, Pettifor DG, Sutton AP

Publication type: Article

Publication status: Published

Journal: Physical Review B - Condensed Matter and Materials Physics

Year: 1996

Volume: 54

Issue: 22

Pages: 15785-15794

Print publication date: 01/12/1996

ISSN (print): 0163-1829

ISSN (electronic): 1550-235X

Publisher: American Physical Society