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Orbital‐stoichiometric cluster model of carbon nanotube generation on quantum dots of diamond surface
Author(s) -
Lebedev N. G.,
Ponomareva I. V.,
Chernozatonskii L. A.
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10721
Subject(s) - carbon nanotube , diamond , mndo , nanotube , cluster (spacecraft) , chemical physics , stoichiometry , adsorption , carbon fibers , chemistry , carbon nanotube quantum dot , materials science , monomer , nanotechnology , molecule , organic chemistry , composite material , computer science , composite number , programming language , polymer
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