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

Lei Liu, Edison Osorio, Thomas Heine

Resultado de la investigación: Contribución a una revistaArtículo

3 Citas (Scopus)


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.

Idioma originalInglés
Páginas (desde-hasta)18336-18341
Número de páginas6
PublicaciónPhysical Chemistry Chemical Physics
EstadoPublicada - 1 ene 2016

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