dorsal/arxiv
View SchemaStacked clusters of polycyclic aromatic hydrocarbon molecules
| Authors | M. Rapacioli, F. Calvo, F. Spiegelman, C. Joblin, D. J. Wales |
|---|---|
| Categories | |
| ArXiv ID | physics/0407119 |
| URL | https://arxiv.org/abs/physics/0407119 |
| DOI | 10.1021/jp046745z |
Abstract
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing between 2 and 32 molecules are investigated. In addition to the usual repulsion-dispersion interactions, electrostatic point-charge interactions are incorporated, as obtained from density functional theory calculations. The general electrostatic distribution in neutral or singly charged PAH's is reproduced well using a fluctuating charges analysis, which provides an adequate description of the multipolar distribution. Global optimization is performed using a variety of methods, including basin-hopping and parallel tempering Monte Carlo. We find evidence that stacking the PAH molecules generally yields the most stable motif. A structural transition between one-dimensional stacks and three-dimensional shapes built from mutiple stacks is observed at larger sizes, and the threshold for this transition increases with the size of the monomer. Larger aggregates seem to evolve toward the packing observed for benzene in bulk.Difficulties met in optimizing these clusters are analysed in terms of the strong anisotropy of the molecules. We also discuss segregation in heterogeneous clusters and vibrational properties in the context of astrophysical observations.
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"abstract": "Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled\nusing explicit all-atom potentials using a rigid body approximation. The PAH\u0027s\nconsidered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters\ncontaining between 2 and 32 molecules are investigated. In addition to the\nusual repulsion-dispersion interactions, electrostatic point-charge\ninteractions are incorporated, as obtained from density functional theory\ncalculations. The general electrostatic distribution in neutral or singly\ncharged PAH\u0027s is reproduced well using a fluctuating charges analysis, which\nprovides an adequate description of the multipolar distribution. Global\noptimization is performed using a variety of methods, including basin-hopping\nand parallel tempering Monte Carlo. We find evidence that stacking the PAH\nmolecules generally yields the most stable motif. A structural transition\nbetween one-dimensional stacks and three-dimensional shapes built from mutiple\nstacks is observed at larger sizes, and the threshold for this transition\nincreases with the size of the monomer. Larger aggregates seem to evolve toward\nthe packing observed for benzene in bulk.Difficulties met in optimizing these\nclusters are analysed in terms of the strong anisotropy of the molecules. We\nalso discuss segregation in heterogeneous clusters and vibrational properties\nin the context of astrophysical observations.",
"arxiv_id": "physics/0407119",
"authors": [
"M. Rapacioli",
"F. Calvo",
"F. Spiegelman",
"C. Joblin",
"D. J. Wales"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1021/jp046745z",
"title": "Stacked clusters of polycyclic aromatic hydrocarbon molecules",
"url": "https://arxiv.org/abs/physics/0407119"
},
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