期刊
DALTON TRANSACTIONS
卷 43, 期 20, 页码 7499-7513出版社
ROYAL SOC CHEMISTRY
DOI: 10.1039/c3dt53385a
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资金
- Russian Foundation of Basic Research [14-02-00739-a]
- Samsung Global Research Outreach Program
- Marie Curie International Incoming Fellowship within 7th European Community Framework Programme [PIIF-GA-2012-326435]
- Grupos Consolidados del Gobierno Vasco [IT-578-13]
- Supercomputing Center of Lomonosov Moscow State University
- Multipurpose Computing Complex NRC Kurchatov Institute
- EPSRC Career Acceleration Fellowship
- New Directions for EPSRC Research Leaders [EP/G005060]
- ERC Starting Grant
- Engineering and Physical Sciences Research Council [EP/G005060/1] Funding Source: researchfish
- EPSRC [EP/G005060/1] Funding Source: UKRI
A way to produce new metal-carbon nanoobjects by transformation of a graphene flake with an attached transition metal cluster under electron irradiation is proposed. The transformation process is investigated by molecular dynamics simulations by the example of a graphene flake with a nickel cluster. The parameters of the nickel-carbon potential (I. V. Lebedeva et al., J. Phys. Chem. C, 2012, 116, 6572) are modified to improve the description of the balance between the fullerene elastic energy and graphene edge energies in this process. The metal-carbon nanoobjects formed are found to range from heterofullerenes with a metal patch to particles consisting of closed fullerene and metal clusters linked by chemical bonds. The atomic-scale transformation mechanism is revealed by the local structure analysis. The average time of formation of nanoobjects and their lifetime under electron irradiation are estimated for the experimental conditions of high-resolution transmission electron microscopy (HRTEM). The sequence of images of nanostructure evolution with time during its observation by HRTEM is also modelled. Furthermore, the possibility of batch production of studied metal-carbon nanoobjects and solids based on these nanoobjects is discussed.
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