Morse parameters for the interaction of metals with graphene and silicene |
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Authors: | Alexander Y Galashev Konstantin P Katin Mikhail M Maslov |
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Institution: | 1. Institute of High-Temperature Electrochemistry, Ural Branch of Russian Academy of Sciences, Sof''ya Kovalevskaya Str. 22, Yekaterinburg, 620990, Russia;2. National Research Nuclear University “MEPhI”, Kashirskoe Shosse 31, Moscow, 115409, Russia;3. Research Institute for the Development of Scientific and Educational Potential of Youth, Aviatorov Str. 14/55, Moscow, 119620, Russia |
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Abstract: | We present Morse parameters for the interaction of graphene and silicene surfaces with the atoms of practically important metals Ni, Ag, and Li. The parameters' values are derived from the dispersion corrected density functional calculations. Two possible cases of -hybridized C/Si atoms in the unbroken graphene/silicene sheets and sp-hybridized atoms near the vacancies are considered. Proposed Morse parameters' sets reproduce binding energies, bond lengths and oscillation frequencies of metal atoms adsorbed on the hollow positions over the rings of C60 and Si60 fullerenes. They also reproduce well the same quantities for the substituted C59M and Si59M fullerenes (M?=?Ni, Ag, Li). |
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Keywords: | Graphene Silicene Nickel Lithium Silver Morse potential |
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