Electronic Structure and Bonding Characteristic of NdMgNi4H4

2010 ◽  
Vol 152-153 ◽  
pp. 1422-1425
Author(s):  
Bao Jun Wang ◽  
Rui Ying Li ◽  
Xiao Ping Dong ◽  
Li Guan ◽  
Jian Gang Niu

We performed first-principles calculations to the electronic structure and bonding characteristic of NdMgNi4H4. The calculation results show that the H—Ni units are formed by the covalent H—Ni bonds, the surrounding Mg and Nd 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 NdMgNi4H4 is similar with interstitial metal hydride in some aspects, and similar with complex metal hydrides in other aspects, indicating NdMgNi4H4 is the intermediate between interstitial metal hydrides and complex metal hydrides.

2010 ◽  
Vol 160-162 ◽  
pp. 876-879
Author(s):  
Bao Jun Wang ◽  
Lu Jia Zhu

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.


2004 ◽  
Vol 837 ◽  
Author(s):  
S. Li ◽  
P. Jena ◽  
C. M. Araujo ◽  
R. Ahuja

ABSTRACTFirst principles calculations based on gradient corrected density functional theory are carried out to understand the electronic structure and mechanisms responsible for desorption of hydrogen from Ti doped and vacancy containing sodium-alanate (NaAlH4). The energy necessary to remove a hydrogen atom from Ti doped NaAlH4 is significantly smaller than that from pristine NaAlH4 irrespective of whether Ti substitutes the Na or the Al site. However, the presence of Na and Al vacancies is shown to play an even more important role: The removal of hydrogen associated with both Na and Al vacancies is found to be exothermic. It is suggested that this role of vacancies can be exploited in the design and synthesis of complex light metal hydrides suitable for hydrogen storage.


2016 ◽  
Vol 18 (47) ◽  
pp. 32541-32550 ◽  
Author(s):  
Lukas Hammerschmidt ◽  
Julia Schacht ◽  
Nicola Gaston

Inspired by recent experiments, we address the question to what extent the three materials [Co6Se8(PEt3)6][C60]2, [Cr6Se8(PEt3)6][C60]2, and [Ni9Te6(PEt3)8]C60, upon forming compounds, imitate atomic analogues.


ChemPhysChem ◽  
2019 ◽  
Vol 20 (10) ◽  
pp. 1340-1347 ◽  
Author(s):  
ShinYoung Kang ◽  
Tae Wook Heo ◽  
Mark D. Allendorf ◽  
Brandon C. Wood

2015 ◽  
Vol 29 (29) ◽  
pp. 1550182 ◽  
Author(s):  
Xiao-Min He ◽  
Zhi-Ming Chen ◽  
Lei Huang ◽  
Lian-Bi Li

Combining advanced transmission electron microscopy with high-precision first-principles calculations, the properties of Si(111)/[Formula: see text]/6H-SiC(0001) (Si-terminated and C-terminated) heterojunction interface, such as work of adhesion, geometry property, electronic structure and bonding nature, are studied. The experiments have demonstrated that interfacial orientation relationships of Si(111)/[Formula: see text]/6H-SiC(0001) heterojunction are [Formula: see text]-[Formula: see text] and Si(111)/6H-SiC(0001). Compared with C-terminated interface, Si-terminated interface has higher adhesion and less relaxation extent.


2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  

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