One-photon mass-analyzed threshold ionization spectroscopy of 2-chloropropene (2-C3H5Cl) and its vibrational assignment based on the density-functional theory calculations

2005 ◽  
Vol 123 (4) ◽  
pp. 044306 ◽  
Author(s):  
Yong Jin Bae ◽  
Mina Lee ◽  
Myung Soo Kim
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Photon Mass ◽  
Vibrational Assignment ◽  
Functional Theory ◽  
Threshold Ionization ◽  
The Density Functional Theory

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

Computation ◽  
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.

scholarly journals Large Uniaxial Magnetic Anisotropy of Hexagonal Fe-Hf-Sb Alloys

Crystals ◽  
2020 ◽  
Vol 10 (6) ◽  
pp. 430
Author(s):  
Lukas Kyvala ◽  
Maxim Tchaplianka ◽  
Alexander Shick ◽  
Sergii Khmelevskyi ◽  
Dominik Legut
Keyword(s):  
Density Functional Theory ◽  
Magnetic Anisotropy ◽  
Permanent Magnet ◽  
Chemical Control ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Magnetization Direction ◽  
Functional Theory ◽  
Uniaxial Magnetic Anisotropy ◽  
The Density Functional Theory

We theoretically investigate the electronic and magnetic structure of Fe 2 Hf. The density functional theory calculations are shown to produce the negative, easy-plane, magnetic anisotropy in the hexagonal Fe 2 Hf. Antimony substitution suppresses the planar magnetization direction and favors the uniaxial magnetic anisotropy, in agreement with experimental observations. Our study suggests the possibility of the chemical control of the magnetic anisotropy in Fe 2 Hf by Sb substitution, and illustrates the potential of (Fe,Sb) 2 + x Hf 1 − x Laves phase alloys for the permanent magnet applications.

An unusual CC⋯CO interaction in (Z)-3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates

2016 ◽  
Vol 40 (1) ◽  
pp. 85-88 ◽  
Author(s):  
Zhenfeng Zhang ◽  
Nana Ma ◽  
Xiaopeng Xuan
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
The Density Functional Theory

An unusual CC⋯CO interaction has been discovered in (Z)-3-[(4-halogenphenyl)amino]-2-cyanoprop-2-enoates and rationalized by the density functional theory calculations.

Density Functional Theory Calculations of Arsenic(III) Structures on Perfect TiO2 Anatase (1 0 1) Surface

2011 ◽  
Vol 233-235 ◽  
pp. 491-494 ◽  
Author(s):  
Lin Yu ◽  
Yue Liu ◽  
Zhi Gang Wei ◽  
Gui Qiang Diao ◽  
Ming Sun ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Function Method ◽  
Photocatalytic Oxidation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Low Concentrations ◽  
The Density Functional Theory ◽  
The World

There are many areas in the world where the ground water has been contaminated by arsenic. One process to purify the water is to use TiO2 to adsorb the arsenic. As the TiO2 surface can be cleaned and reused, it has a promising potential as a water purifier. In this paper, the plane-wave function method, based on the density functional theory, has been used to calculate the structures of arsenic(III) on a perfect TiO2 anatase (1 0 1) surface. All the arsenic(III) solution species such as H3AsO3, H2AsO3-1, HAsO3-2 and AsO3-3 are put onto the surface with many different possible structures to obtain the adsorption energy. Based on the adsorption energy, the bidentate binuclear (BB) adsorption configurations of arsenic(III) on the surface are more favorable at low concentrations, whereas BB form and monodentate mononuclear (MM) form may coexist at higher concentrations. The models and results fit well with published experimental results. The results and conclusions will be of benefit to further research on arsenite adsorption and its photocatalytic oxidation on a TiO2 surface.

Density Functional Theory Calculations of Properties of the Grain Boundaries in Aluminum

2011 ◽  
Vol 1297 ◽  
Author(s):  
Marek Muzyk ◽  
Krzysztof J. Kurzydlowski
Keyword(s):  
Density Functional Theory ◽  
Grain Boundaries ◽  
Density Functional ◽  
Quantitative Description ◽  
Aluminum Matrix ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Nano Crystalline ◽  
The Density Functional Theory ◽  
The Stability

ABSTRACTThe Density Functional Theory has been used to analyze an inter-granular segregation of Cu and Mg. The stability of Cu and Mg atoms in the aluminum matrix, intermetallic phases and symmetric twist grain boundaries has been compared. The quantitative description of solubility of Cu and Mg atoms in the nano-crystalline aluminum has been proposed. The calculations have been carried out to investigate the properties of symmetric twist boundaries in aluminum with and without Cu/Mg atoms. The phenomena of are discussed and its effect on the stability of precipitates containing these elements.

Density Functional Theory Calculations of Arsenic(V) Structures on Perfect TiO2 Anatase (1 0 1) Surface

2011 ◽  
Vol 233-235 ◽  
pp. 495-498 ◽  
Author(s):  
Zhi Gang Wei ◽  
Yan Di Zou ◽  
Hai Xia Zeng ◽  
Xue Chun Zhong ◽  
Zhen Jun Cheng ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Adsorption Energy ◽  
Density Functional ◽  
Function Method ◽  
Photocatalytic Oxidation ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Low Concentrations ◽  
The Density Functional Theory ◽  
The World

There are many areas in the world where the ground water has been contaminated by arsenic. One process to purify the water is to use TiO2 to adsorb the arsenic. As the TiO2 surface can be cleaned and reused, it has a promising potential as a water purifier. In this paper, the plane-wave function method, based on the density functional theory, has been used to calculate the structures of arsenic(III) on a perfect TiO2 anatase (1 0 1) surface. All the arsenic(III) solution species such as H3AsO3, H2AsO3-1, HAsO3-2 and AsO3-3 are put onto the surface with many different possible structures to obtain the adsorption energy. Based on the adsorption energy, the bidentate binuclear (BB) adsorption configurations of arsenic(III) on the surface are more favorable at low concentrations, whereas BB form and monodentate mononuclear (MM) form may coexist at higher concentrations. The models and results fit well with published experimental results. The results and conclusions will be of benefit to further research on arsenite adsorption and its photocatalytic oxidation on a TiO2 surface.

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