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

Liu L, Osorio E, Heine T (2016)

Publication Type: Journal article

Publication year: 2016

Journal

Physical Chemistry Chemical Physics Royal Society of Chemistry

Book Volume: 18

Pages Range: 18336-18341

Journal Issue: 27

DOI: 10.1039/c6cp02445a

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.

Involved external institutions

Jacobs University Bremen gGmbH DE Germany (DE) Luis Amigó University Foundation CO Colombia (CO)

How to cite

APA:

Liu, L., Osorio, E., & Heine, T. (2016). The importance of dynamics studies on the design of sandwich structures: A CrB24 case. Physical Chemistry Chemical Physics, 18(27), 18336-18341. https://doi.org/10.1039/c6cp02445a

MLA:

Liu, Lei, Edison Osorio, and Thomas Heine. "The importance of dynamics studies on the design of sandwich structures: A CrB24 case." Physical Chemistry Chemical Physics 18.27 (2016): 18336-18341.

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