Journal
SOLID STATE COMMUNICATIONS
Volume 152, Issue 16, Pages 1522-1525Publisher
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.ssc.2012.06.006
Keywords
Fullerene; Regioselective hydrogenation; Hydrogen migration; Ab initio calculations
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Funding
- Scientific & Technological Research Council of Turkey (TUBITAK) [108T740]
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We investigate the migration barriers, transition states, and optimum migration paths of hydrogen on the C-60 fullerene using the ab initio density functional theory. Calculated energy barriers tend to be higher for non-local exchange-correlation functionals. We find that the migration between adsorption sites with the same energy has high migration barriers, and thus the initial stages of the H nucleation requires desorption-adsorption cycles. The migration barrier is reduced near another H adsorbate. The migration may be involved more in the later stages of the regio-selective hydrogenation of C-60. We find that the migration barriers are reduced by the presence of hydrogen sources, and the hydrogenating agents in the environment are required in order to reach the regio-selective hydrogenation of the C-60 fullerene. (C) 2012 Elsevier Ltd. All rights reserved.
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