On diamond D5 |
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| Authors: | Mircea V. Diudea Csaba L. Nagy Attila Bende |
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| Affiliation: | 1. Faculty of Chemistry and Chemical Engineering, Babes-Bolyai University, A. Janos 11, 400028, Cluj-Napoca, Romania
2. Molecular and Biomolecular Physics Department, National Institute for R&D of Isotopic and Molecular Technologies, Donath Street, No. 65-103, 400293, Cluj-Napoca, Romania
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| Abstract: | Diamond D5 is a hyperdiamond structured as coalesced C20 and C28 small fullerenes, in the ratio 2:1, and having up to 90?% pentagonal rings while the others being hexagonal. Design of several precursors, intermediates, and crystal networks was performed using our original software programs CVNet and Nano-Studio. Energetic data, calculated at DFT and DFTB levels of theory revealed a stability of these structures close to that of classical diamond. A lonsdaleite-like structure is also discussed. The topology of these networks is described in terms of the net parameters and the net characteristics in crystallographic terms. |
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