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Issue 13, 2010
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Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

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Abstract

We report periodic B3LYP density functional theory calculations for three-dimensional (3D) trans-polyacetylene (t-PA) fibers. Empirical dispersion terms, as proposed by Grimme, are included with an appropriate re-scaling to yield the B3LYP+D* method implemented in CRYSTAL06. The dispersion corrections are critical for obtaining correct unit cell parameters. In our calculations the out-of-phase P21/n structure turns out to be a transition state for the interchain relative translational motion, which lies about 0.35 kcal mol−1 above the two symmetrically located in-phase P21/a minima. These results provide a possible new explanation for the observed XRD intensities. Our calculations should also be useful for comparison with more costly non-empirical treatments of 3D PA and other π-conjugated polymers.

Graphical abstract: Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

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Article information


Submitted
08 Sep 2009
Accepted
19 Jan 2010
First published
18 Feb 2010

Phys. Chem. Chem. Phys., 2010,12, 3289-3293
Article type
Paper

Periodic density functional theory calculations for 3-dimensional polyacetylene with empirical dispersion terms

C. M. Zicovich-Wilson, B. Kirtman, B. Civalleri and A. Ramírez-Solís, Phys. Chem. Chem. Phys., 2010, 12, 3289
DOI: 10.1039/B918539A

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