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- W1978654843 abstract "Abstract The orbital‐stoichiometric cluster (OSC) model in the framework of quantum chemical MNDO scheme has been applied to simulate the diamond nanocluster to study carbon nanotube generation process on the diamond (111) surface. In this model the cluster orbital basis includes all internal atom orbits. The bordering atoms bring in the base only sp 3 ‐hybrid orbits directed inside of the cluster. Some ways of nanotube growth have been considered: by absorption of monomers, dimmers, and trimmers of carbon. The comparison of the received characteristics of processes, in particular adsorption energy, has shown that the most favorable process is carbon monomer sorption on a pure diamond (111) surface. Processes of nanotube origin on surface quantum dots, which have been simulated by adsorbed Li, Na, K, Be, and H atoms, have shown high efficiency of nanotube growth: All of them proceed without energy barriers. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004" @default.
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- W1978654843 date "2003-08-20" @default.
- W1978654843 modified "2023-09-25" @default.
- W1978654843 title "Orbital-stoichiometric cluster model of carbon nanotube generation on quantum dots of diamond surface" @default.
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- W1978654843 doi "https://doi.org/10.1002/qua.10721" @default.
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