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Competitive Role of CH4-CH4 and CH-π interactions in the C6H6–(CH4)n aggregates: The transition from dimmers to cluster features.


Competitive  Role of CH4-CH4 and CH-π  interactions in the C6H6–(CH4)n aggregates: The transition from dimmers to cluster features

 

M. Albertí, A. Aguilar, J.M. Lucas, F. Pirani.

J. Phys. Chem. A, 116 (2012) 5480.

Two-dimensional maps of the probability density of the CH4 molecules around benzene.

The formulation of both the CH4-CH4 and the CH4-Benzene (CH4-Bz) intermolecular interactions has been applied to investigate some macroscopic properties of methane and to analyze the spatial distribution of the methane molecules around Bz. It has been observed that different stable isomers of some small systems (containing only few methane molecules) have similar energies, allowing frequent interconversions between isomers even at very low temperatures. However, a preferential tendency of the methane molecules to occupy axial positions around Bz has been observed, as shown on the left and on the right hand side panels of the figure for the Bz-(CH4)3 and Bz-(CH4)7, respectively.