Electronic Structure and Bonding Characteristic of NdMgNi4H4

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.

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Electronic Structure and Bonding Characteristic of LaMgNi4H4

Advanced Materials Research ◽

10.4028/www.scientific.net/amr.160-162.876 ◽

2010 ◽

Vol 160-162 ◽

pp. 876-879

Author(s):

Bao Jun Wang ◽

Lu Jia Zhu

Keyword(s):

Electronic Structure ◽

Metal Hydride ◽

First Principles ◽

Metal Hydrides ◽

First Principles Calculations ◽

Complex Metal ◽

Calculation Results ◽

Structure And Bonding ◽

Bonding Characteristics ◽

Bonding Characteristic

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.

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Electronic structure, bonding characteristics, and mechanical properties in (W2/3Sc1/3)2AlC and (W2/3Y1/3)2AlC i-MAX phases from first-principles calculations

Journal of Physics Condensed Matter ◽

10.1088/1361-648x/aacc19 ◽

2018 ◽

Vol 30 (30) ◽

pp. 305502 ◽

Cited By ~ 2

Author(s):

Martin Dahlqvist ◽

Andreas Thore ◽

Johanna Rosen

Keyword(s):

Mechanical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Max Phases ◽

Bonding Characteristics

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Electronic Structure and Hydrogen Desorption in NaAlH4

MRS Proceedings ◽

10.1557/proc-837-n2.5 ◽

2004 ◽

Vol 837 ◽

Cited By ~ 1

Author(s):

S. Li ◽

P. Jena ◽

C. M. Araujo ◽

R. Ahuja

Keyword(s):

Electronic Structure ◽

First Principles ◽

Density Functional ◽

Metal Hydrides ◽

Hydrogen Desorption ◽

Light Metal ◽

First Principles Calculations ◽

Functional Theory ◽

Design And Synthesis

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.

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First-principles calculations of the electronic structure and bonding in metal cluster–fullerene materials considered within the superatomic framework

Physical Chemistry Chemical Physics ◽

10.1039/c6cp04486g ◽

2016 ◽

Vol 18 (47) ◽

pp. 32541-32550 ◽

Cited By ~ 6

Author(s):

Lukas Hammerschmidt ◽

Julia Schacht ◽

Nicola Gaston

Keyword(s):

Electronic Structure ◽

First Principles ◽

Metal Cluster ◽

First Principles Calculations ◽

Structure And Bonding

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.

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Morphology‐Dependent Stability of Complex Metal Hydrides and Their Intermediates Using First‐Principles Calculations

ChemPhysChem ◽

10.1002/cphc.201801132 ◽

2019 ◽

Vol 20 (10) ◽

pp. 1340-1347 ◽

Cited By ~ 2

Author(s):

ShinYoung Kang ◽

Tae Wook Heo ◽

Mark D. Allendorf ◽

Brandon C. Wood

Keyword(s):

First Principles ◽

Metal Hydrides ◽

First Principles Calculations ◽

Complex Metal

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First principles calculations on elasticity, electronic structure and bonding properties of antiperovskites ANTi3 (A=Al, In and Tl)

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2011.01.042 ◽

2011 ◽

Vol 509 (12) ◽

pp. 4357-4362 ◽

Cited By ~ 6

Author(s):

Djellal Cherrad ◽

L. Selmani ◽

D. Maouche ◽

M. Maamache

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Bonding Properties ◽

Structure And Bonding

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Predicting impurity gases and phases during hydrogen evolution from complex metal hydrides using free energy minimization enabled by first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c001657h ◽

2010 ◽

Vol 12 (33) ◽

pp. 9918 ◽

Cited By ~ 17

Author(s):

Ki Chul Kim ◽

Mark D. Allendorf ◽

Vitalie Stavila ◽

David S. Sholl

Keyword(s):

Free Energy ◽

Hydrogen Evolution ◽

First Principles ◽

Energy Minimization ◽

Metal Hydrides ◽

First Principles Calculations ◽

Free Energy Minimization ◽

Complex Metal

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First-principles calculations on the electronic structure and bonding nature of TaN(111)/TiN(111) interface

Journal of Alloys and Compounds ◽

10.1016/j.jallcom.2017.05.033 ◽

2017 ◽

Vol 717 ◽

pp. 326-332 ◽

Cited By ~ 12

Author(s):

Chunyan Liu ◽

Na Jin ◽

Zhiqing Li ◽

Xindian Liu

Keyword(s):

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Structure And Bonding

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First-principles calculations on atomic and electronic properties of Si(111)/6H-SiC(0001) heterojunction

Modern Physics Letters B ◽

10.1142/s0217984915501821 ◽

2015 ◽

Vol 29 (29) ◽

pp. 1550182 ◽

Cited By ~ 4

Author(s):

Xiao-Min He ◽

Zhi-Ming Chen ◽

Lei Huang ◽

Lian-Bi Li

Keyword(s):

Electron Microscopy ◽

Transmission Electron Microscopy ◽

Electronic Structure ◽

Electronic Properties ◽

First Principles ◽

Work Of Adhesion ◽

First Principles Calculations ◽

Orientation Relationships ◽

Transmission Electron ◽

Structure And Bonding

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.

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