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Zusammenfassung
Two different mol. dynamics-based models are compared with respect to their ability to predict the no. and the distribution of trapping sites of a mol. in a rare-gas matrix. The two approaches are applied to the same problem: anthracene mols. trapped in an argon matrix. Both methods give a small no. of trapping sites with similar structures, but the distributions of sites in each model are ...
Zusammenfassung
Two different mol. dynamics-based models are compared with respect to their ability to predict the no. and the distribution of trapping sites of a mol. in a rare-gas matrix. The two approaches are applied to the same problem: anthracene mols. trapped in an argon matrix. Both methods give a small no. of trapping sites with similar structures, but the distributions of sites in each model are different. In all stable sites, the mol. was found to lie on either the {001} or the {111} plane of the cryst. argon. We propose a structure for the most stable site in which anthracene lies in the 6 substitutional site in the {001} plane.
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