Electronic Structure and Bonding Characteristic of LaMgNi4H4
2010 ◽
Vol 160-162
◽
pp. 876-879
Keyword(s):
We performed first-principles calculations to the electronic structure and bonding characteristic of LaMgNi4H4. The calculation results show that the H—Ni units are formed by the covalent H—Ni bonds, the surrounding Mg and La atoms provide electrons to the H—Ni units, and the Ni-Ni bonds between the different H—Ni units are covalent, making the H—Ni units not isolated. These bonding characteristics show that LaMgNi4H4 is similar with interstitial metal hydride in some aspects, and similar with complex metal hydrides in other aspects, indicating LaMgNi4H4 is the intermediate between interstitial metal hydrides and complex metal hydrides.
2010 ◽
Vol 152-153
◽
pp. 1422-1425
2018 ◽
Vol 30
(30)
◽
pp. 305502
◽
2016 ◽
Vol 18
(47)
◽
pp. 32541-32550
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2011 ◽
Vol 509
(12)
◽
pp. 4357-4362
◽
2010 ◽
Vol 12
(33)
◽
pp. 9918
◽
2017 ◽
Vol 717
◽
pp. 326-332
◽
2015 ◽
Vol 29
(29)
◽
pp. 1550182
◽
Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations
2014 ◽
Vol 52
(12)
◽
pp. 1025-1029
Keyword(s):
X Ray
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