Dissociation of dinitrogen on iron clusters: A detailed study of the Fe16 + N2 case.

2020 ◽  
Author(s):  
Bole Chen ◽  
Gennady L. Gutsev ◽  
Weiguo Sun ◽  
Xiao-Yu Kuang ◽  
Cheng Lu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Iron Clusters ◽  
Generalized Gradient Approximation

The coalescence of two Fe8N as well as the structure of the Fe16N2 cluster were studied using density functional theory with the generalized gradient approximation and a basis set of...

Magnetic Properties of Mn Doped NiO

2008 ◽  
Vol 55-57 ◽  
pp. 857-860 ◽  
Author(s):  
Ekaphan Swatsitang ◽  
A. Pimsawat
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Plane Wave ◽  
Density Functional ◽  
Program Package ◽  
Basis Set ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Mn Doped

ABINIT program package based on Density Functional Theory (DFT) within the Generalized Gradient Approximation (GGA) and plane wave basis set are used to calculate the magnetic properties of Mn doped NiO. It was found that the magnetic properties of Mn doped NiO were changed from anti-ferromagnetic (pure NiO) to ferromagnetism. Increasing the concentrations of Mn, the magnetization of Mn doped NiO were increased (Ni31MnO32 = 66.69 µB, Ni30Mn2O32 = 69.59 µB and Ni29Mn3O32 = 72.42 µB).

Dissociative and Associative Attachment of CO, N2, and NO to Iron Clusters Fe4, Fe4–, and Fe4+

2005 ◽  
Vol 1 (4) ◽  
pp. 220-229 ◽  
Author(s):  
G. L. Gutsev ◽  
M. D. Mochena ◽  
C. W. Bauschlicher
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Strong Dependence ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Iron Clusters ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Charged Ions ◽  
Positively Charged

The lowest energy states of NFe4N, NFe4O, F e4N2, Fe4NO, and CFe4O, along with their singly negatively and positively charged ions, are optimized using density functional theory with generalized gradient approximation for the exchange-correlation functional (DFT-GGA). It is found that NO attaches dissociatively, independent of the charge on the Fe4 cluster, while N2 attaches dissociatively to Fe4 and Fe4–, but associatively to Fe4 +. CO attaches associatively independent of the cluster charge. The results of these computations, along with the results of previous calculations, are used for evaluating the energetics of Fe4A+B→Fe4C +D, where A, B, C, and D are C, O, N, their dimers, or NCO. A strong dependence on the order of attachment of reagents to the Fe4 cluster is observed. For example, the Fe4CO+O2→Fe4O+CO2 is highly exothermic (-4.48 eV), while the complimentary reaction Fe4O2+ CO → Fe4O+CO2 is endothermic (+0.43 eV).

An Investigation of Half-Metallic Ferromagnets Behavior in Hg2CuTi-Type Heusler Alloy Ti2FeAl by Using GGA

2012 ◽  
Vol 535-537 ◽  
pp. 1291-1294 ◽  
Author(s):  
Xiu De Yang ◽  
Bo Wu ◽  
Song Zhang
Keyword(s):  
Density Functional Theory ◽  
Heusler Alloy ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Generalized Gradient Approximation ◽  
Indirect Exchange ◽  
The Density Functional Theory ◽  
Direct Hybridization

By using generalized gradient approximation (GGA) scheme within the density functional theory (DFT), the electronic and magnetic properties of Hg2CuTi-type Heusler alloy Ti2FeAl were investigated. The results reveal that a 100% spin polarization appears at Fermi level (εF) in Ti2FeAl, and is maintained during lattice range of 5.1Å~6.2Å. Ti2FeAl is one of stable Half-Metallic Ferromagnets (HMF) with a spin-minority gap of 0.5 eV at εF and total magnetic moment of 1μB per unit cell. Our studies also indicate that the competition between RKKY-type indirect exchange and direct hybridization of d-electronic atoms plays a dominating role in determining the magnetism.

scholarly journals Thermodynamics of Uranium Tri-Iodide from Density-Functional Theory

2020 ◽  
Vol 10 (11) ◽  
pp. 3914
Author(s):  
Per Söderlind ◽  
Aurélien Perron ◽  
Emily E. Moore ◽  
Alexander Landa ◽  
Tae Wook Heo
Keyword(s):  
Experimental Data ◽  
Density Functional Theory ◽  
Heat Capacity ◽  
Density Functional ◽  
Thermodynamic Assessment ◽  
Harmonic Approximation ◽  
Metallic System ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation

Density-functional theory (DFT) is employed to investigate the thermodynamic and ground-state properties of bulk uranium tri-iodide, UI3. The theory is fully relativistic and electron correlations, beyond the DFT and generalized gradient approximation, are addressed with orbital polarization. The electronic structure indicates anti-ferromagnetism, in agreement with neutron diffraction, with band gaps and a non-metallic system. Furthermore, the formation energy, atomic volume, crystal structure, and heat capacity are calculated in reasonable agreement with experiments, whereas for the elastic constants experimental data are unavailable for comparison. The thermodynamical properties are modeled within a quasi-harmonic approximation and the heat capacity and Gibbs free energy as functions of temperature agree with available calculation of phase diagram (CALPHAD) thermodynamic assessment of the experimental data.

DFT MODELING OF BENZOYL PEROXIDE ADSORPTION ON α-Cr2O3 (0001) SURFACE

2016 ◽  
Vol 23 (05) ◽  
pp. 1650037
Author(s):  
FRANK MALDONADO ◽  
ARVIDS STASHANS
Keyword(s):  
Density Functional Theory ◽  
Benzoyl Peroxide ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
Atomic Displacements ◽  
Dft Modeling ◽  
Crystalline Surface ◽  
Adsorption Energies

Density functional theory (DFT) within the generalized gradient approximation (GGA) has been used to investigate possible adsorption configurations of benzoyl peroxide (BPO) molecule on the chromium oxide ([Formula: see text]-Cr2O[Formula: see text] (0001) surface. Two configurations are found to lead to the molecular adsorption with corresponding adsorption energies being equal to [Formula: see text]0.16 and [Formula: see text]0.48[Formula: see text]eV, respectively. Our work describes in detail atomic displacements for both crystalline surface and adsorbate as well as discusses electronic and magnetic properties of the system. The most favorable adsorption case is found when the chemical bond between one of the molecular oxygens and one of the surface Cr atoms has been formed.

scholarly journals Energetics and electronic structures of perylene confined in carbon nanotubes

2018 ◽  
Vol 5 (6) ◽  
pp. 180359 ◽  
Author(s):  
Yuya Nagasawa ◽  
Takeshi Koyama ◽  
Susumu Okada
Keyword(s):  
Carbon Nanotubes ◽  
Density Functional Theory ◽  
Ground State ◽  
Electronic Structures ◽  
Density Functional ◽  
Molecular Conformation ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Molecular Conformations ◽  
Generalized Gradient Approximation

The energetics and geometries of perylene encapsulated in carbon nanotubes (CNTs) have been investigated employing density functional theory using the generalized gradient approximation combined with the van der Waals correction. Our calculations show that the encapsulated perylene molecules possess two metastable molecular conformations with respect to the CNT wall, which are almost degenerate with each other. A standing conformation, with respect to the CNT wall, is the ground state conformation for a semiconducting (19,0)CNT, while a lying conformation is the ground state for a metallic (11,11)CNT. Cooperation and competition between perylene–perylene and perylene–CNT interactions cause these possible perylene conformations inside CNTs. However, the electronic structure of the CNT encapsulating the perylene molecules is found to be insensitive to the molecular conformation.

A comparative study of small 3d-metal oxide (FeO)n, (CoO)n, and (NiO)n clusters

2016 ◽  
Vol 18 (40) ◽  
pp. 27858-27867 ◽  
Author(s):  
G. L. Gutsev ◽  
K. G. Belay ◽  
K. V. Bozhenko ◽  
L. G. Gutsev ◽  
B. R. Ramachandran
Keyword(s):  
Density Functional Theory ◽  
Metal Oxide ◽  
Comparative Study ◽  
Electronic Structures ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Metal Oxide Clusters ◽  
Generalized Gradient Approximation

Geometrical and electronic structures of the 3d-metal oxide clusters (FeO)n, (CoO)n, and (NiO)n are computed using density functional theory with the generalized gradient approximation in the range of 1 ≤ n ≤ 10.

Study of the enhanced electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn: a first principles study

RSC Advances ◽  
2015 ◽  
Vol 5 (115) ◽  
pp. 95353-95359 ◽  
Author(s):  
D. P. Rai ◽  
A. Shankar ◽  
Sandeep Sandeep ◽  
M. P. Ghimire ◽  
R. Khenata ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Generalized Gradient Approximation ◽  
First Principles Study

A density functional theory (DFT) approach employing generalized gradient approximation (GGA) and the modified Becke Johnson (TB-mBJ) potential has been used to study the electronic and thermoelectric (TE) properties of ZrxHf1−x−yTayNiSn.

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