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Radial Distribution Function Analysis of Carbon Nanotubes

100%
Szczygielska A., Jabłońska A., Burian A., Dore J. C., Honkimaki V., Nagy J. B.
Acta Physica Polonica A
|
2000
|
vol. 98
|
issue 5
611-617
EN
Wide-angle X-ray scattering studies of carbon nanotubes produced by catalytic decomposition of acetylene on a supported Co catalyst are reported. The X-ray intensities were recorded up to maximum scattering vector K_{max}=24Å and then Fourier transformed to real space. Yielding the radial distribution functions of good spatial resolution were analysed by the model based on fitting procedures method. Detailed analysis of the experimental data by a least-squares fitting procedure shows that the local atomic structure exhibits the expected hexagonal network with the nearest-neighbour C-C distance of 1.41Å. Investigation of stacking nature of subsequent layers suggests the structure in which adjacent layers are arranged without spatial correlations with inter-tubule spacing of about 3.4Å.
2
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Numerical Modelling of Adsorption of Metallic Particles on Graphite Substrate Via Molecular Dynamics Simulation

80%
Rafii-Tabar H.
Acta Physica Polonica A
|
1998
|
vol. 93
|
issue 2
343-354
EN
A computer-based numerical modelling of the adsorption process of gas phase metallic particles on the surface of a graphite substrate has been performed via the application of molecular dynamics simulation method. The simulation relates to an extensive STM-based experiment performed in this field, and reproduces part of the experimental results. Both two-body and many-body inter-atomic potentials have been employed. A Morse-type potential describing the metal-carbon interactions at the interface was specifically formulated for this modelling. Intercalation of silver in graphite has been observed as well as the correct alignments of monomers, dimers and two-dimensional islands on the surface.
3
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Multi-mode ground state interaction terms in C60-based electron donor-acceptor complexes

41%
Sheka E.
Open Physics
|
2004
|
vol. 2
|
issue 2
300-328
EN
Quantum-chemical testing of donor-acceptor properties of binary molecular complexes, related to the singlet state, is suggested as QCh calculations of studied systems and their constituents by using both spin-nondependent (RHF) and spindependent (UHF) versions of the exploited computational tool. The avoided crossing of intermolecular interaction terms of neutral moleculesE int(A 0 B 0) and molecular ionsE int(A + B −) causes a multi-mode character of the ground state term. The dependence of D-A complex properties on the type of the term, space positions of the term minimum, and the interrelation of the corresponding energies are discussed. The suggested approach has been applied to binary complexes C60+X (X=TAE, TDAE, DMMA, COANP, 2Li, Mg).
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