Nucleation of nanocrystalline diamond by fragmentation of fullerene precursors.

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Growth of diamond films from C{sub 60}/Ar microwave discharges results in a nanocrystalline microstructure with crystallite sizes in the range 3-10 nm. Heterogeneous nucleation rates of 10{sup 10} cm{sup {minus}2} sec are required to account for the results. The nucleation mechanism presented here fulfills this requirement and is based on the insertion of carbon dimer, C{sub 2}, molecules, produced by fragmentation of C{sub 60}, into the n-bonded dimer rows of the reconstructed (100) surface of diamond. Density functional theory is used to calculate the energetic of C{sub 2} insertion into carbon clusters that model the (100) surface. The reaction of ... continued below

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13 p.

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Gruen, D. M. May 4, 1998.

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Description

Growth of diamond films from C{sub 60}/Ar microwave discharges results in a nanocrystalline microstructure with crystallite sizes in the range 3-10 nm. Heterogeneous nucleation rates of 10{sup 10} cm{sup {minus}2} sec are required to account for the results. The nucleation mechanism presented here fulfills this requirement and is based on the insertion of carbon dimer, C{sub 2}, molecules, produced by fragmentation of C{sub 60}, into the n-bonded dimer rows of the reconstructed (100) surface of diamond. Density functional theory is used to calculate the energetic of C{sub 2} insertion into carbon clusters that model the (100) surface. The reaction of singlet C{sub 2} with the double bond of the C{sub 9}H{sub 12} cluster leads to either carbene structures or a cyclobutynelike structure. At the HF/6-31G* level, the carbene product has a C{sub 2v} structure, while at the B3LYP/6-31G* levels of theory, it has a C{sub s} structure with the inserted C{sub 2} tilted. No barrier for insertion into the C=C double bond of the C{sub 9}H{sub 12} cluster was found at the HF/6-31G* and B3LYP/6-31G* levels of theory. Thus, calculations including correlation energy and geometry optimization indicate that insertion of C{sub 2} into a C=C double bond leads to a large energy lowering, {approximately}120 kcal/mol for a C{sub 9}H{sub 12} cluster, and there is no barrier for insertion.

Physical Description

13 p.

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OSTI as DE00010576

Medium: P; Size: 13 pages

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  • 193rd Meeting of the Electrochemical Society, San Diego, CA (US), 05/03/1998--05/08/1998

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  • Report No.: ANL/CHM/CP-95414
  • Grant Number: W-31109-ENG-38
  • Office of Scientific & Technical Information Report Number: 10576
  • Archival Resource Key: ark:/67531/metadc623074

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  • May 4, 1998

Added to The UNT Digital Library

  • June 16, 2015, 7:43 a.m.

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  • April 7, 2017, 1:08 p.m.

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Gruen, D. M. Nucleation of nanocrystalline diamond by fragmentation of fullerene precursors., article, May 4, 1998; Illinois. (digital.library.unt.edu/ark:/67531/metadc623074/: accessed November 24, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.