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

2016 ◽  
Vol 18 (47) ◽  
pp. 32541-32550 ◽  
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.

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
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 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.

Electronic Structure and Bonding Characteristic of LaMgNi4H4

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.

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

2015 ◽  
Vol 29 (29) ◽  
pp. 1550182 ◽  
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.

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption

Magnetic structure and bonding of rare-earth diboride compounds R B2 : First-principles calculations

2012 ◽  
Vol 249 (7) ◽  
pp. 1470-1476 ◽  
Author(s):  
S. Kacimi ◽  
B. Bekkouche ◽  
A. Boukortt ◽  
F. Zazoua ◽  
M. Djermouni ◽  
...  
Keyword(s):  
Rare Earth ◽  
Magnetic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Structure And Bonding

Electronic structure modulation of NiS2 by transition metal doping for accelerating the hydrogen evolution reaction

2019 ◽  
Vol 7 (9) ◽  
pp. 4971-4976 ◽  
Author(s):  
Tongtong Wang ◽  
Xiaosong Guo ◽  
Jingyan Zhang ◽  
Wen Xiao ◽  
Pinxian Xi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Catalytic Activity ◽  
Transition Metal ◽  
Hydrogen Evolution Reaction ◽  
Systematic Study ◽  
First Principles ◽  
Transition Metal Doping ◽  
First Principles Calculations ◽  
Structure Modulation ◽  
Metal Doped

We give a systematic study of the HER catalytic activity of transition metal doped NiS2 by first principles calculations and experiments.

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

2020 ◽  
Vol 77 (7) ◽  
pp. 587-591
Author(s):  
Rundong Liang ◽  
Xiuwen Zhao ◽  
Guichao Hu ◽  
Weiwei Yue ◽  
Xiaobo Yuan ◽  
...  
Keyword(s):  
Optical Properties ◽  
Electronic Structure ◽  
First Principles ◽  
First Principles Calculations ◽  
Mn Doped
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