Electronic structure and optical spectra of MDF-2 oligoetheracrylate

Czerwiński, Michał; Mervinskii, R. I.; Kulesza, Marek; Kityk, I.V.; Kasperczyk, J.

doi:10.1016/s0254-0584(98)00117-5

Cited by 16 publications

(9 citation statements)

References 18 publications

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“…As a geometry cluster size-termination parameters, we used the first and second coordination sphere for the N-phenyl background. During investigation of the real interfaces, we used an approach developed for solids with different degrees of ordering [13].…”

Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

“…13,15. Several approaches from the Becke's scheme [16] involving a semi-empirical contribution to the "exact" exchange, were also applied.…”

Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

“…In the case of the amorphous-like disordered system, we applied a variation procedure based on the Green function, well-established for glasses, to build the structure of the investigated MC and amorphous-like background [13,15].…”

Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

“…The convergence criterion was achieved when the difference between the two successive values of optimized total energy dropped below 0.011 eV. We also superimposed effective inter-particle dipole-dipole interactions to take into account all the possible quasi-mezoscopic interactions [11,13]. As a result, we obtained several structural conformations with different values of the total energy minima (U j ) for a given cluster.…”

Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

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Manifestation of microcrystalline structure in transport properties of p‐quinquophenyl films

Tkaczyk

Kityk²,

Ebothé

2005

Cryst. Res. Technol.

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The electrical conductivity measurements of the p-quinquephenyl films possessing microcrystallite structure are done at temperature between 10 K -300 K. The investigated film thickness varies within 0.2 -2.5 µm. The measurements were performed with Al(Au) electrodes for the films deposited by spin coating in argon atmosphere on glass substrates. The molecular dynamics simulations as well as quantum chemical calculations have shown that three different mechanisms contribute to the observed electrical feature, which are: the conductivity originated from proper crystalline states; this of the amorphous-like inter-grain region and the one created in the grain boarder interfaces. Comparing the experimental data and theoretically calculated dependencies, we have shown that the main contribution to the observed DC conductivity of this material results from the interfaces located at the borders of polycrystalline grains, although they possess a relatively low part of the total film volume.

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Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

“…13,15. Several approaches from the Becke's scheme [16] involving a semi-empirical contribution to the "exact" exchange, were also applied.…”

Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

Section: Technique Of Molecular Dynamics Simulationsmentioning

confidence: 99%

See 2 more Smart Citations

Manifestation of microcrystalline structure in transport properties of p‐quinquophenyl films

Tkaczyk

Kityk²,

Ebothé

2005

Cryst. Res. Technol.

View full text Add to dashboard Cite

show abstract

“…-low nonlinear optical susceptibilities [6]; -good incorporation of the investigated fullerenes [7][8][9]; -minimal cattering losses [7]; -quasi-collinear directions of the dipole momenta in the fullerene-germanium derivatives and the OEA polymer host [7 -9]. The dipole moments of the OEA host were calculated using semi-empirical Allinger method within a HYPER-CHEM 7.0 quantum chemical package.…”

Section: Theoretical Modeling and Simulationsmentioning

confidence: 99%