Atomic and electronic structures and stability of icosahedral nanodiamonds and onions |
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Authors: | A N Enyashin A L Ivanovski? |
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Institution: | (1) Institute of Solid-State Chemistry, Ural Division, Russian Academy of Sciences, Pervomaĭskaya ul. 91, Yekaterinburg, 620041, Russia |
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Abstract: | The relative stability of alternative carbon nanoparticles with icosahedral symmetry, such as diamond-like nanocrystallites and multiwalled fullerenes (onions), is investigated using the parametric model and the density functional tight-binding (DFTB) method. It is demonstrated that an increase in the size of particles and their hydrogenation favor the stabilization of diamond-like nanocrystallites. The formation of “intermediate” nanostructures consisting of diamond-like nanocrystallites inside the fullerene cage is revealed. The electronic spectra of icosahedral carbon nanoparticles are calculated. |
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