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Theoretical Study of the Formation of Closed Curved Graphite-Like Structures During Annealing of Diamond Surface Full article

Journal Journal of Applied Physics
ISSN: 0021-8979 , E-ISSN: 1089-7550
Output data Year: 1999, Volume: 86, Number: 2, Pages: 863-870 Pages count : 8 DOI: 10.1063/1.370816
Tags ELECTRON FIELD-EMISSION; CARBON NANOTUBES; PARAMETERS; DETONATION; NUCLEATION; FILMS;SIZE
Authors Kuznetsov V.L. 1 , Zilberberg I.L. 1 , Butenko Y.V. 1 , Chuvilin A.L. 1 , Segall B. 2
Affiliations
1 Boreskov Institute of Catalysis SB RAN, Lavrentieva 5, Novosibirsk 630090, Russia
2 Case Western Reserve University, Cleveland, Ohio 44106-7079

Funding (2)

1 Russian Foundation for Basic Research 98-03-32385
2 Civilian Research and Development Foundation RC1-251

Abstract: In recent high resolution transmission electron microscopic studies we have found that high temperature vacuum annealing (1200–1800 K) of ultradispersed (2–5 nm) and micron size diamond produces fullerene-like graphitic species, namely, onion-like carbon and closed curved graphitestructures(multilayernanotubes and nanofolds), respectively. Here we undertake theoretical studies to help in the understanding of the experimental data for these systems. (1) Calculations of cluster models by a standard semiempirical method (MNDO a software package) are used to explain the preferential exfoliation of {111} planes over other low index diamond planes. (2) The same approach suggests the likelihood that the graphitization is initiated by a significant thermal displacement of a single carbon atom at temperatures close to the Debye temperature. (3) At the diamond–graphite interface we have observed the formation of two curved graphitic sheets from three diamond {111} planes. We suggest that the evolution of this interface proceeds by a “zipper”-like migration mechanism with the carbon atoms of the middle diamond layer being distributed equally between the two growing graphitic sheets. (4) The observed mosaic packaging of closed curved graphitestructures during the diamondsurface graphitization is suggested to be a self-assembling process. This process is explained in terms of the “stretching” of a bowed graphite hexagonal network. The stretch is due to the fact that, if relaxed, the network would be smaller than the initially transformed hexagonal diamond (111), and to the increased separation between the separated sheet and the surface. The initial phase of the process is studied quantitatively using a molecular mechanics simulation.
Cite: Kuznetsov V.L. , Zilberberg I.L. , Butenko Y.V. , Chuvilin A.L. , Segall B.
Theoretical Study of the Formation of Closed Curved Graphite-Like Structures During Annealing of Diamond Surface
Journal of Applied Physics. 1999. V.86. N2. P.863-870. DOI: 10.1063/1.370816 WOS Scopus РИНЦ ANCAN OpenAlex
Dates:
Submitted: Nov 17, 1998
Accepted: Apr 7, 1999
Published online: Jun 29, 1999
Published print: Jul 15, 1999
Identifiers:
Web of science: WOS:000081171800024
Scopus: 2-s2.0-0000258567
Elibrary: 13325466
Chemical Abstracts: 1999:400196
Chemical Abstracts (print): 131:188595
OpenAlex: W2051850482
Citing:
DB Citing
Web of science 178
Scopus 189
Elibrary 183
OpenAlex 180
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