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Structure and energetics for an additional H absorbed into superionic phase of CsHSO 4 by a first‐principles study
Author(s) -
Ma Yongjun,
Ke Xuezhi
Publication year - 2008
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/pssb.200743168
Subject(s) - supercell , crystal (programming language) , energetics , chemistry , phase (matter) , chemical physics , phase transition , crystallography , thermodynamics , physics , thunderstorm , organic chemistry , meteorology , computer science , programming language
Using first‐principles methods, we have studied the crystal structure of the CsHSO 4 superionic phase, and the stability for an additional H absorbed in CsHSO 4 in various charged states. The charged states were calculated by using neutral, negatively charged (–), and positively charged (+) supercells. For a perfect crystal, the structure in which all protons occupy the 16f‐sites is found to be more stable than that in which protons occupy the 8e‐sites. Concerning the stability of an additional H in CsHSO 4 , we found the SO 4 tetrahedron is broken when the supercell is optimized in either the neutral or the negatively charged state. The calculated formation energy for an additional neutral H in CsHSO 4 indicates that this H can not be absorbed into CsHSO 4 . In the positively charged state, the calculated formation energy indicates that many additional protons may be absorbed into CsHSO 4 to form a high chemical potential on one side. (© 2008 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)