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Issue 27, 2016
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The importance of dynamics studies on the design of sandwich structures: a CrB24 case

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Abstract

Computational prediction and design of sandwich structures have drawn a lot of attention because of their interesting bond characteristics and broad applications. Most studies focus on the thermodynamic stability. In this study, we performed a series of Born–Oppenheimer molecular dynamics (BO-MD) simulations to investigate the dynamic stability of the well-known sandwich structure CrB24. The aim was to find at which temperature the sandwich structure is stable. The MD results showed that the sandwich structure has an extremely poor dynamic stability. Additionally, one highly symmetric endohedral structure with a chromium atom at the center of a B24 cage was found. As a demonstration, we attempted to point out the importance of dynamics studies on the future design of sandwich structures.

Graphical abstract: The importance of dynamics studies on the design of sandwich structures: a CrB24 case

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Publication details

The article was received on 12 Apr 2016, accepted on 13 Jun 2016 and first published on 13 Jun 2016


Article type: Paper
DOI: 10.1039/C6CP02445A
Phys. Chem. Chem. Phys., 2016,18, 18336-18341

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    The importance of dynamics studies on the design of sandwich structures: a CrB24 case

    L. Liu, E. Osorio and T. Heine, Phys. Chem. Chem. Phys., 2016, 18, 18336
    DOI: 10.1039/C6CP02445A

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