Physical properties of the6d-series elements from density functional theory: Close similarity to lighter transition metals

The heterofullerenes C59X (X = B, N, Al, Si, P, Ga, Ge, and As) were investigated by quantum chemistry calculations based on density functional theory. These hybrid cages can be seen as doping the buckminsterfullerene by heteroatom substitution. The geometrical structures, relative stabilities, electronic properties, vibrational frequencies, dielectric constants, and aromaticities of the doped cages were studied systemically and compared with those of the pristine C60cage. It is found that the doped cages with different heteroatoms exhibit various electronic, vibrational, and aromatic properties. These results imply the possibility to modulate the physical properties of these fullerene-based materials by tuning substitution elements.

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Density functional theory based study of the physical properties of cesium based cubic halide perovskites CsHgX 3 (X═F and Cl)

International Journal of Energy Research ◽

10.1002/er.7321 ◽

2021 ◽

Author(s):

Muhammad Arif ◽

Ali H. Reshak ◽

Shams U. Zaman ◽

Mudasser Husain ◽

Nasir Rahman ◽

...

Keyword(s):

Density Functional Theory ◽

Physical Properties ◽

Density Functional ◽

Functional Theory ◽

Halide Perovskites

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Principal physical properties of GaN/AlN multiquantum well systems determined by density functional theory calculations

Journal of Applied Physics ◽

10.1063/1.4805057 ◽

2013 ◽

Vol 113 (19) ◽

pp. 193706 ◽

Cited By ~ 18

Author(s):

Pawel Strak ◽

Pawel Kempisty ◽

Maria Ptasinska ◽

Stanislaw Krukowski

Keyword(s):

Density Functional Theory ◽

Physical Properties ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Functional Theory ◽

Multiquantum Well

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

10.33774/chemrxiv-2021-pk4xk-v2 ◽

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.

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

Physical Chemistry Chemical Physics ◽

10.1039/d1cp04442g ◽

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...

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