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Comparison of Trapping Sites of Anthracene in Hexagonal and Cubic Argon Matrices: a Molecular Dynamics Study
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D. Horinek
Published/Copyright:
September 25, 2009
Geometries and energies for possible trapping sites of anthracene in hexagonal closed packed (hcp) argon matrices have been calculated and compared to corresponding trapping sites calculated for the face centered cubic fcc argon host. The random search method (RSM) has been applied which combines statistical and molecular dynamics (MD) components in the generation of initial geometries and their relaxation. A total of 1322 runs yielded 12 unique site structures. In none of them the anthracene is located in the {111}-plane of the host crystal, in contrast to the situation found for the fcc host structure.
Published Online: 2009-09-25
Published in Print: 2000-06
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Articles in the same Issue
- Apparent Band Shift of Cr3+-Doped Titania as Observed by Photoacoustic and Impedance Spectroscopy
- Second Virial Coefficients of the CH4/CF4 System and Intermolecular Potentials
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- A New Algorithm for the Numerical Solution of Diffusion Problems Related to the Smoluchowski Equation
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- Empirical Regularities in the Behaviour of the Critical Constants of Fluid Alkali Metals
- Phase Diagrams in Volume, Mole Fraction Coordinates
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- In-Situ Detection of NO Chemisorbed on Platinum Using Infrared-Visible Sum-Frequency Generation (SFG)
