Electronegativities and Hardnesses of the Main Group Elements from Density Functional Theory: Dependence on the Hybridization of the Chemical Bond

1986 ◽  
Vol 90 (10) ◽  
pp. 913-919 ◽  
Author(s):  
Michael C. Böhm ◽  
Peter C. Schmidt
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Main Group ◽  
Functional Theory ◽  
Main Group Elements

Exploring the chemical nature of super-heavy main-group elements by means of efficient plane-wave density-functional theory

2019 ◽  
Vol 21 (33) ◽  
pp. 18048-18058 ◽  
Author(s):  
Lukas Trombach ◽  
Sebastian Ehlert ◽  
Stefan Grimme ◽  
Peter Schwerdtfeger ◽  
Jan-Michael Mewes
Keyword(s):  
Density Functional Theory ◽  
Plane Wave ◽  
Density Functional ◽  
Chemical Nature ◽  
Main Group ◽  
Functional Theory ◽  
Main Group Elements ◽  
Bulk Properties ◽  
Computational Exploration

Presenting an accurate yet efficient plane-wave DFT approach for the computational exploration of the bulk properties of the super-heavy main-group elements including copernicium (Cn–Og, Z = 112–118).

First-principles calculations of structural, mechanical and electronic properties of TiNi-X (X=C, Si, Ge, Sn, Pb) alloys

2019 ◽  
Vol 33 (16) ◽  
pp. 1950167
Author(s):  
Dan Hong ◽  
Wei Zeng ◽  
Zhao Xin ◽  
Fu-Sheng Liu ◽  
Bin Tang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Mechanical Stability ◽  
Main Group ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Main Group Elements ◽  
Lattice Constants

We adopted the first-principles calculations within density functional theory (DFT) to investigate the structures, elastic, and electronic properties of ternary TiNi-X alloys with different four main-group elements by using the CASTEP code. The lattice constants and volumes increase gradually from C to Pb. The mechanical stability has been discussed by utilizing the criteria. All alloys are mechanically stable except TiNiPb. The values of Young’s modulus gradually decreased. Oppositely, the values of [Formula: see text]/[Formula: see text] and [Formula: see text] are increased, respectively. The ductility/brittleness of alloys is distinct. In addition, the width of pseudogap is gradually decreased, which is consistent with hardness, showing that the covanlency of TiNi-X alloys is decreased. Similarly, these properties of the remaining alloys are also discussed and results are stated in the paper.

Bulk moduli of wurtzite, zinc-blende, and rocksalt phases of ZnO from chemical bond method and density functional theory

2008 ◽  
Vol 92 (10) ◽  
pp. 101917 ◽  
Author(s):  
Changzeng Fan ◽  
Qiang Wang ◽  
Lixiang Li ◽  
Suhong Zhang ◽  
Yan Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Chemical Bond ◽  
Density Functional ◽  
Functional Theory ◽  
Zinc Blende ◽  
Bond Method

scholarly journals A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions

2017 ◽  
Vol 19 (48) ◽  
pp. 32184-32215 ◽  
Author(s):  
Lars Goerigk ◽  
Andreas Hansen ◽  
Christoph Bauer ◽  
Stephan Ehrlich ◽  
Asim Najibi ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Main Group ◽  
Density Functionals ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Benchmark Database ◽  
Electronic Structure Methods

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

First-Principles Study on Initial Oxidation of NiAl(110)

2007 ◽  
Vol 546-549 ◽  
pp. 1455-1460 ◽  
Author(s):  
Jun Min Hu ◽  
Jia Xiang Shang ◽  
Yue Zhang ◽  
Chun Gen Zhou ◽  
Hui Bin Xu
Keyword(s):  
Density Functional Theory ◽  
Charge Transfer ◽  
Oxygen Atom ◽  
Chemical Bond ◽  
First Principles ◽  
Density Functional ◽  
Bridge Site ◽  
Initial Oxidation ◽  
Functional Theory ◽  
Oxidation Stage

The oxygen atom adsorption at Al-Al bridge, Ni-Ni bridge, Al top and Ni top site on the NiAl(110) surface by first-principles method within density functional theory has been studied in this paper. It has been found that the preferred adsorption position of the oxygen was at the Al-Al bridge site then the Ni-Ni bridge site. The charge transfer took place obviously between the O atom and the nearest Al atoms, but no charge transferred from the nearest Ni atoms to O atom. For the Al-Al (Ni-Ni) bridge adsorption site, the bond lengths of Al-O and Ni-O were about 1.741 Å (1.700Å) and 2.369Å (2.012Å), respectively, which means that the Al atom is easier to be oxidized than the Ni atom. It is revealed that the Al atom oxidized selectively and the chemical bond formed between the O ion and the nearest Al ions during the initial oxidation stage.

Hydroarylation of olefins catalysed by a dimeric ytterbium(II) alkyl

2021 ◽  
Author(s):  
GM Richardson ◽  
I Douair ◽  
Scott Cameron ◽  
Joe Bracegirdle ◽  
Robert Keyzers ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Density Functional ◽  
Room Temperature ◽  
Main Group ◽  
Functional Theory

Although the nucleophilic alkylation of aromatics has recently been achieved with a variety of potent main group reagents, all of this reactivity is limited to a stoichiometric regime. We now report that the ytterbium(II) hydride, [BDI YbH] (BDI = CH[C(CH )NDipp] , Dipp = 2,6-diisopropylphenyl), reacts with ethene and propene to provide the ytterbium(II) n-alkyls, [BDI YbR] (R = Et or Pr), both of which alkylate benzene at room temperature. Density functional theory (DFT) calculations indicate that this latter process operates through the nucleophilic (S 2) displacement of hydride, while the resultant regeneration of [BDI YbH] facilitates further reaction with ethene or propene and enables the direct catalytic (anti-Markovnikov) hydroarylation of both alkenes with a benzene C-H bond. Dipp Dipp Dipp Dipp 2 3 2 2 N 2

The chemical response of main-group extended solids to formal mixed valency: the case of Li x BC

2007 ◽  
Vol 366 (1862) ◽  
pp. 55-62 ◽  
Author(s):  
A.M Fogg ◽  
G.R Darling ◽  
J.B Claridge ◽  
J Meldrum ◽  
M.J Rosseinsky
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Main Group ◽  
Experimental Measurements ◽  
Functional Theory ◽  
Mixed Valency ◽  
Extended Solids ◽  
Chemical Response

The introduction of mixed valency into extended main-group solids is discussed using the example of hole-doped LiBC, where a combination of experimental measurements and density functional theory calculations is used to understand the observed electronic properties in terms of deviation from the expected rigid-band electronic structure behaviour.

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