Structure and properties of intrinsic and extrinsic defects in black phosphorus

The electronic and geometric structures of a range of intrinsic and extrinsic defects in black phosphorus (BP) are calculated using Density Functional Theory (DFT) and a hybrid density functional.

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Ni on the CeO2(110) and (100) surfaces: adsorption vs. substitution effects on the electronic and geometric structures and oxygen vacancies

Physical Chemistry Chemical Physics ◽

10.1039/c6cp00738d ◽

2016 ◽

Vol 18 (16) ◽

pp. 11139-11149 ◽

Cited By ~ 24

Author(s):

W. Q. Li ◽

S. Goverapet Srinivasan ◽

D. R. Salahub ◽

T. Heine

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Density Functional ◽

Oxygen Vacancies ◽

Substitution Effects ◽

Geometric Structures ◽

Functional Theory ◽

Ceria Catalysts ◽

Electronic And Geometric Structures

We report density functional theory (DFT) calculations of the interactions of both Ni adsorbate and substitutional dopant with the ceria (110) and (100) surfaces to explain the origin of the activity of Ni/ceria catalysts.

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Comparison of electronic and geometric structures of nanotubes with subnanometer diameters: A density functional theory study

Physical Review B ◽

10.1103/physrevb.76.075113 ◽

2007 ◽

Vol 76 (7) ◽

Cited By ~ 13

Author(s):

C. Kamal ◽

Aparna Chakrabarti

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Study ◽

Geometric Structures ◽

Functional Theory ◽

Electronic And Geometric Structures

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Density Functional Theory Analysis of Borazyne Complexes of Ni(B3N3HnF2-n) (CO)2 (n = 0-2)

Journal of the Mexican Chemical Society ◽

10.29356/jmcs.v56i2.304 ◽

2017 ◽

Vol 56 (2) ◽

Author(s):

Reza Ghiasi ◽

Amir Hossein Hakimyoon

Keyword(s):

Density Functional Theory ◽

Electronic Structure ◽

Chemical Shift ◽

Density Functional ◽

Structure And Properties ◽

Theory Analysis ◽

Aim Analysis ◽

Functional Theory ◽

Nucleus Independent Chemical Shift ◽

Hybrid Density Functional

The electronic structure and properties of Ni(B3N3HnF2-n) (CO)2 (n = 0-2) complexes have been explored using hybrid density functional B3LYP theory. Calculations indicate B-fluorinated isomers are more stable, less polarizable, and harder than N-fluorinated isomers. The aromatic nature of the borazyne rings have been analyzed by nucleus independent chemical shift (NICS). The atoms in molecules (AIM) analysis indicates that Ni-Ccarbonyl bonds distance is well correlated with the electron density of critical point (ρrcp) in all species

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Two-dimensional g-C3N4/Ti2CO2 heterostructure as a direct Z-scheme photocatalyst for water splitting: A hybrid density functional theory investigation

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2021.114872 ◽

2021 ◽

pp. 114872

Author(s):

X. Liu ◽

W. Kang ◽

L. Qi ◽

J. Zhao ◽

Y. Wang ◽

...

Keyword(s):

Density Functional Theory ◽

Water Splitting ◽

Density Functional ◽

Hybrid Density Functional Theory ◽

Two Dimensional ◽

Functional Theory ◽

Hybrid Density Functional

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Hybrid Density Functional Theory Study on Structural and Optoelectronic Properties of ZnSe1–xTex for the Photocatalytic Applications

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.1c03670 ◽

2021 ◽

Author(s):

Sajjad Hussain ◽

Lingju Guo ◽

Tao He

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Optoelectronic Properties ◽

Hybrid Density Functional Theory ◽

Density Functional Theory Study ◽

Functional Theory ◽

Structural And Optoelectronic Properties ◽

Hybrid Density Functional ◽

Photocatalytic Applications

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Hybrid Density Functional Theory Studies on the Magnetic Interactions and the Weak Covalent Bonding for the Phenalenyl Radical Dimeric Pair

Journal of the American Chemical Society ◽

10.1021/ja0177197 ◽

2002 ◽

Vol 124 (37) ◽

pp. 11122-11130 ◽

Cited By ~ 76

Author(s):

Yu Takano ◽

Takeshi Taniguchi ◽

Hiroshi Isobe ◽

Takashi Kubo ◽

Yasushi Morita ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Covalent Bonding ◽

Magnetic Interactions ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Hybrid Density Functional

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Accurate quadruple-ζ basis-set approximation for double-hybrid density functional theory with an order of magnitude reduction in computational cost

Theoretical Chemistry Accounts ◽

10.1007/s00214-013-1426-9 ◽

2013 ◽

Vol 133 (2) ◽

Cited By ~ 18

Author(s):

Bun Chan ◽

Leo Radom

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Computational Cost ◽

Basis Set ◽

Hybrid Density Functional Theory ◽

Functional Theory ◽

Order Of Magnitude ◽

Set Approximation ◽

Hybrid Density Functional

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Synthesis, Mass Spectroscopy Detection, and Density Functional Theory Investigations of the Gd Endohedral Complexes of C82 Fullerenols

Computation ◽

10.3390/computation9050058 ◽

2021 ◽

Vol 9 (5) ◽

pp. 58

Author(s):

Anastasia A. Shakirova ◽

Felix N. Tomilin ◽

Vladimir A. Pomogaev ◽

Natalia G. Vnukova ◽

Grigory N. Churilov ◽

...

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Density Functional Theory Calculations ◽

Mass Spectrometry Analysis ◽

Structure And Properties ◽

Functional Theory ◽

Endohedral Complexes ◽

Spectrometry Analysis ◽

The Density Functional Theory ◽

Atomic And Electronic Structure

Gd endohedral complexes of C82 fullerenols were synthesized and mass spectrometry analysis of their composition was carried out. It was established that the synthesis yields a series of fullerenols Gd@C82Ox(OH)y (x = 0, 3; y = 8, 16, 24, 36, 44). The atomic and electronic structure and properties of the synthesized fullerenols were investigated using the density functional theory calculations. It was shown that the presence of endohedral gadolinium increases the reactivity of fullerenols. It is proposed that the high-spin endohedral fullerenols are promising candidates for application in magnetic resonance imaging.

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