scholarly journals Peierls potential of screw dislocations in bcc transition metals: Predictions from density functional theory

2013 ◽  
Vol 87 (5) ◽  
Author(s):  
Christopher R. Weinberger ◽  
Garritt J. Tucker ◽  
Stephen M. Foiles
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Functional Theory ◽  
Screw Dislocations

scholarly journals A Free Aluminylene with Diverse σ-Donating and Doubly σ/π-Accepting Ligand Features for Transition Metals

2021 ◽  
Author(s):  
Xin Zhang ◽  
Liu Leo Liu
Keyword(s):  
Density Functional Theory ◽  
Coordination Chemistry ◽  
Transition Metals ◽  
Electronic Structures ◽  
Ligand Exchange ◽  
Density Functional ◽  
Reduction Reaction ◽  
Functional Theory ◽  
Metal Centers ◽  
Coordination Behavior

We report herein the synthesis, characterization, and coordination chemistry of a free N-aluminylene, namely a carbazolylaluminylene 2b. This species is prepared via a reduction reaction of the corresponding carbazolyl aluminium diiodide. The coordination behavior of 2b towards transition metal centers (W, Cr) is shown to afford a series of novel aluminylene complexes 3-6 with diverse coordination modes. We demonstrate that the Al center in 2b can behave as: 1. a σ-donating and doubly π-accepting ligand; 2. a σ-donating, σ-accepting and π-accepting ligand; and 3. a σ-donating and doubly σ-accepting ligand. Additionally, we show ligand exchange at the aluminylene center providing access to the modulation of electronic properties of transition metals without changing the coordinated atoms. Investigations of 2b with IDippCuCl (IDipp = 1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene) show an unprecedented aluminylene-alumanyl transformation leading to a rare terminal Cu-alumanyl complex 8. The electronic structures of such complexes and the mechanism of the aluminylene-alumanyl transformation are investigated through density functional theory (DFT) calculations.

Are luminescent Ru2+ chelated complexes selective coordinative sensors for the detection of heavy cations ?

2021 ◽  
Author(s):  
Christophe Gourlaouen ◽  
Benjamin Schweitzer ◽  
Chantal Daniel
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Functional Theory ◽  
Group 12

The ability of [Ru(bpy)2(bpym)]2+ (bpy = 2,2’-biprydine; bpym = 2,2’-bipyrimidine) at probing specifically heavy cations has been investigated by means of density functional theory for transition metals, group 12 elements...

Cubic MgH2 stabilized by alloying with transition metals: A density functional theory study

2008 ◽  
Vol 56 (13) ◽  
pp. 2948-2954 ◽  
Author(s):  
B.R. Pauw ◽  
W.P. Kalisvaart ◽  
S.X. Tao ◽  
M.T.M. Koper ◽  
A.P.J. Jansen ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Theoretical insight on reactivity trends in CO2 electroreduction across transition metals

2016 ◽  
Vol 6 (4) ◽  
pp. 1042-1053 ◽  
Author(s):  
Sneha A. Akhade ◽  
Wenjia Luo ◽  
Xiaowa Nie ◽  
Aravind Asthagiri ◽  
Michael J. Janik
Keyword(s):  
Density Functional Theory ◽  
Reaction Mechanism ◽  
Transition Metals ◽  
Density Functional ◽  
Functional Theory ◽  
Co2 Electroreduction ◽  
Theoretical Insight

Density Functional Theory (DFT) based models have been widely applied towards investigating and correlating the reaction mechanism of CO2 electroreduction (ER) to the activity and selectivity of potential electrocatalysts.

scholarly journals Metastable cubic and tetragonal phases of transition metals predicted by density-functional theory

RSC Advances ◽  
2015 ◽  
Vol 5 (85) ◽  
pp. 69680-69689 ◽  
Author(s):  
Stephan Schönecker ◽  
Xiaoqing Li ◽  
Klaus Koepernik ◽  
Börje Johansson ◽  
Levente Vitos ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Transition Metals ◽  
Dft Calculations ◽  
Crystal Structures ◽  
Density Functional ◽  
Functional Theory

DFT calculations for 24 transition metals predict eleven metastable allotropes in fcc or bct phase and support a relation between nonequilibrium crystal structures observable in nanostructures and corresponding metastable isostructural bulk phases.

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