Structure and dynamics of benzene in one-dimensional channels

Article Abstract:

The energetics and dynamics of benzene in the channels are understood by calculating static potential energy across different cross sections of channels, distribution functions along and across the channel, diffusion coefficients, and reorientational correlation functions. Population of benzene dynamics within the one-dimensional channel is dependent on the channel diameter as well as the modulation of the diameter along the channel and the structural inhomogeneity of the channel wall.

Molecular dynamics

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Symmetry and electronic structure of benzene adsorbed on single-domain Ge(100)-(2x1) and Ge/Si(100)-(2x1)

Article Abstract:

The electronic structure of benzene adsorbed on single-domain Ge(100-(2*1) and on a single-domain Ge monolayer grown on SDi(100)-(2*1) is investigated by angle-resolved ultraviolet photoemission spectroscopy (ARUPS). The weekly bound benzene species can only be observed on Ge(100) but not on Si(100) or Ge/Si(100) and the reason for this bonding is because it is based on kinetic hindrance of saturation of the chemisorbed species.

Photoemission, Chemical properties

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Types of dependence of self-diffusivity on sorbate concentration in parameter space: A two-dimensional lattice gas study

Article Abstract:

A lattice gas model was used to investigated factors influencing the dependence of self-diffusivity D on sorbate concentration c.

Usage, Lattice dynamics, Sorbic acid, Sorbates, Thermal diffusivity

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