The importance of dynamics studies on the design of sandwich structures: a CrB24 case-Reference-Cited by-同舟云学术

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

Published:2016 Issue:27 Volume:18 Page:18336-18341
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Liu Lei¹²³⁴,Osorio Edison⁵⁶⁷⁸⁹,Heine Thomas¹²³⁴¹⁰

Affiliation:

1. Department of Physics & Earth Sciences

2. Jacobs University Bremen

3. 28759 Bremen

4. Germany

5. Departamento de Ciencias Básicas

6. Fundación Universitaria Luis Amigó

7. SISCO

8. Medellín

9. Colombia

10. Wilhelm-Ostwald-Institut für Physikalische und Theoretische Chemie

Abstract

A series of BO-MD simulations showed that the sandwich structure of CrB₂₄ has an extremely poor dynamic stability, and a highly symmetric endohedral structure was obtained during the MD simulations.

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP02445A

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