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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 103, 2005 - Issue 6-8: A Special Issue in Honour of Professor Nicholas C. Handy
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Original Articles

C2 adsorption on the (100) diamond surface: periodic and large cluster calculations

Michael Sternberg * Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA
,
Peter Zapol Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA; Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA
&
Larry A. Curtiss Materials Science Division, Argonne National Laboratory, Argonne, IL 60439, USA; Chemistry Division, Argonne National Laboratory, Argonne, IL 60439, USA
Pages 1017-1025 | Received 12 Aug 2004, Accepted 26 Sep 2004, Published online: 21 Feb 2007
 
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Abstract

The adsorption of C2 on the diamond (100) surface was studied using large clusters and periodic calculations at several levels of theory, including density functional based tight binding (DFTB), B3LYP and MP2. This reaction plays an important role in mechanisms of nanocrystalline diamond growth in hydrogen-poor plasmas. For C2 adsorption on a single surface dimer, a C9H12 cluster was found to be sufficient to produce converged adsorption energies. Adsorption structures across two surface dimers are the most stable and require cluster sizes of at least C36H36 to take into account energy contributions due to substrate strain.

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