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Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields
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10.1063/1.3641984
/content/aip/journal/jap/110/7/10.1063/1.3641984
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/7/10.1063/1.3641984
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) A few snapshots to study the formation of the 2-nm carbon onion at 2073 K. Gray is sp2, red is sp3, and blue is sp-bonded carbon.

Image of FIG. 2.
FIG. 2.

(Color online) (a) The time evolution of the coordination number and the corresponding potential energy for the 2-nm carbon onion at 2073 K. (b) The time evolution of the fraction of sp2-bonded carbon atoms at different simulated temperatures. The inset compares the fraction of graphitization (i.e. fraction of sp2 carbons) as a function of temperature with experiments. (c) and (d) show the time evolution of the fraction of sp2-bonded carbon atoms broken down into different layers at 2073 K and 1800 K, respectively. R is the radial distance from the center of the evolving nanostructure.

Image of FIG. 3.
FIG. 3.

(Color online) (a) The diamond to rhombohedral-graphite transformation path as obtained from density-functional calculations with PBE and PBE + DF2 functionals and the ReaxFF force field used in this study. (b) The radial-distribution functions (g(r)), and (c) the angular-distribution functions of the 2-nm and the 4-nm carbon onion at different simulated temperatures.

Image of FIG. 4.
FIG. 4.

(Color online) Primitive-ring statistics for the final structure of the 2-nm carbon onion (CO) at 2073 K and the 4-nm carbon onion at 3000 K. A shell-wise decomposition of the 2-nm CO is also shown.

Image of FIG. 5.
FIG. 5.

(Color online) (a) A histogram of the number of atoms from the center of the carbon onion (CO) with 2-nm (2073 K) and 4-nm (3000 K) diameter in size. (b) Final structure of the 4-nm size nanodiamond after 1.8 ns at 2073 K and a subsequent 3.7 ns at 3000 K. The final structure at 3000 K shows a fully graphitized spiroidal structure with a single large channel for intercalation of ions.

Image of FIG. 6.
FIG. 6.

(Color online) The electronic density of states for a model carbon onion from simulation at 2073 K. The inset also shows the carbon onion structure along with the electronic charge density.

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/content/aip/journal/jap/110/7/10.1063/1.3641984
2011-10-04
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields
http://aip.metastore.ingenta.com/content/aip/journal/jap/110/7/10.1063/1.3641984
10.1063/1.3641984
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