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Hydrogen site occupation and electronic structure in the La 2 Ni 2 In intermetallic and hydrides
Author(s) -
Aburto Andrea,
Orgaz Emilio
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24243
Subject(s) - intermetallic , hydride , hydrogen , electronic structure , hydrogen storage , density functional theory , interstitial defect , chemistry , hydrogen atom , phase (matter) , crystallography , atom (system on chip) , materials science , chemical physics , computational chemistry , metallurgy , group (periodic table) , alloy , organic chemistry , computer science , embedded system , optoelectronics , doping
By means of electronic structure computation methods based on density functional theory, we investigated some properties of the intermetallic compounds R 2 Ni 2 In (R = La, Ce, Pr, Nd). We studied the hydrogen atom occupancy in the La 2 Ni 2 In intermetallic and we found that the available interstitial sites for hydrogen occupation can be clearly differentiated by the hydrogen site energy. Hydrogen atoms are stabilized by the NiH bonding interaction. This result indicates that the formation of a solid solution and eventually a hydride phase follow an enthalpic controlled order. With this information, we have investigated the formation of hydride phases in La 2 Ni 2 In. © 2012 Wiley Periodicals, Inc.