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Issue 5, 2013
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High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study

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Abstract

The processes by which single-wall carbon nanohorns are transformed by iron nanoparticles at high temperatures to form “nanooysters”, hollow graphene capsules containing metal particles that resemble pearls in an oyster shell, are examined both experimentally and theoretically. Quantum chemical molecular dynamics (QM/MD) simulations based on the density-functional tight-binding (DFTB) method were performed to investigate their growth mechanism. The simulations suggest that the nanoparticles self-encapsulate to form single-wall nanooysters (SWNOs) by assisting the assembly of dangling carbon bonds, accompanied by migration of the metal particle inside the carbon structure. These calculations indicate that the structure of the oyster consists primarily of hexagons along with a few pentagons that are predominantly formed near the former nanohorn edges as a result of their fusion. Experimental observations of large diameter nanoparticles inside multiwall carbon shells indicate that migration and coalescence of many iron particles must occur, perhaps by the convergence of smaller SWNOs or carbon-coated Fe-nanoparticles, whereby the void space is generated by the corresponding increase in the carbon shell surface area to metal nanoparticle volume.

Graphical abstract: High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study

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Publication details

The article was received on 10 Jul 2012, accepted on 12 Nov 2012 and first published on 14 Nov 2012


Article type: Paper
DOI: 10.1039/C2NR31788E
Citation: Nanoscale, 2013,5, 1849-1857
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    High-temperature transformation of Fe-decorated single-wall carbon nanohorns to nanooysters: a combined experimental and theoretical study

    K. R. S. Chandrakumar, J. D. Readle, C. Rouleau, A. Puretzky, D. B. Geohegan, K. More, V. Krishnan, M. Tian, G. Duscher, B. Sumpter, S. Irle and K. Morokuma, Nanoscale, 2013, 5, 1849
    DOI: 10.1039/C2NR31788E

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