Positional disorder in ammonia borane at ambient conditions
E. Welchman, P. Giannozzi, and T. Thonhauser
Phys. Rev. B 89, 180101(R) (2014) - Published 21 May, 2014
This papers resolves a long standing experimental paradox in one of the most promising hydrogen storage materials. The authors use an innovative simulation technique to show that rapid molecular rotations explain how a molecule with a three-fold rotational axis crystallizes at room temperature into a form with a four-fold symmetry about the same axis.
Tuning the crystal structure and electronic states of : Structural transitions and metallization under pressure
Zhao Zhao, Shibing Wang, Artem R. Oganov, Pengcheng Chen, Zhenxian Liu, and Wendy L. Mao
Phys. Rev. B 89, 180102(R) (2014) - Published 22 May, 2014




