Improved CO Adsorption Energies, Site Preferences, and Surface Formation Energies from a Meta-Generalized Gradient Approximation Exchange–Correlation Functional, M06-L

2012 ◽  
Vol 3 (20) ◽  
pp. 2975-2979 ◽  
Author(s):  
Sijie Luo ◽  
Yan Zhao ◽  
Donald G. Truhlar
Keyword(s):  
Co Adsorption ◽  
Generalized Gradient ◽  
Surface Formation ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Site Preferences ◽  
Adsorption Energies ◽  
Formation Energies

Study of Nickel Segregation at the TiNi-Titanium Oxide Interface

2013 ◽  
Vol 738-739 ◽  
pp. 269-273 ◽  
Author(s):  
Svetlana E. Kulkova ◽  
Alexander V. Bakulin ◽  
Q. M. Hu ◽  
Rui Yang
Keyword(s):  
Point Defects ◽  
Lower Energy ◽  
Oxide Interface ◽  
Generalized Gradient ◽  
Interfacial Layers ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Projector Augmented Wave ◽  
Ni Clusters ◽  
Formation Energies

Ab-intio investigations of atomic and molecular oxygen on TiNi(110) surface are performed by using the projector augmented wave method with generalized gradient approximation for the exchange-correlation functional. Our results confirm the formation of a Ni-rich interface TiO2(100)/TiNi(110), for which the formation energies (Hf) of point defects at the interfacial layers were estimated. It is shown that Hf of swap Ti-Ni defect has a lower energy than that for the Ni antisites at the interfacial layers. The formation energies of point defects in bulk TiNi, monoclinic TiO, and rutile TiO2 are also calculated. Our results demonstrate that Hf of Ni-antisites in TiO is twice less than that in TiO2. The formation of small Ni clusters is also discussed.

MAGNETIC MAP OF MnNi ALLOYED MONOLAYER ON Cu(001) SUBSTRATE: AB-INITIO CALCULATIONS

2010 ◽  
Vol 09 (06) ◽  
pp. 619-622
Author(s):  
BOTHINA A. HAMAD
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Exchange Correlation Potential ◽  
The Density Functional Theory ◽  
Correlation Potential

In this work, a theoretical study of the structural, electronic and magnetic properties are presented for Mn 0.5 Ni 0.5 alloyed overlayer adsorbed on Cu (001) surface. The calculations were performed using the density functional theory (DFT) and the exchange-correlation potential was treated by the generalized gradient approximation (GGA). The system was fully relaxed except for the central layer, which yields to outward relaxations and inward Mn and Ni surface atoms, respectively in the ferromagnetic and antiferromagnetic configurations. The in-plane ferromagnetic configuration was found to be more stable than the antiferromagnetic one by 25 meV/atom. The local magnetic moments of Mn atoms were found to be about 4 μ B , whereas those of the Ni atoms where found to be 0.46 μ B .

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.

Density Functional Calculations on Electronic and Magnetic Properties of Fe-Pt Systems

2005 ◽  
Vol 475-479 ◽  
pp. 3103-3106 ◽  
Author(s):  
You Song Gu ◽  
Jian He ◽  
Zhen Ji ◽  
Xiao Yan Zhan ◽  
Yue Zhang ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Magnetic Moment ◽  
Electronic Structures ◽  
Density Functional ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Experimental Values ◽  
Pseudo Potential

The electronic structures and magnetic properties of Fe-Pt systems were calculated by CASTEP codes, which employed density functional theory, generalized gradient approximation (GGA), Perdew Burke Ernzerh exchange correlation, Pulay density-mixing scheme and Ultra Soft pseudo potential. The band structures and density of states (DOS) were calculated, together with band populations and magnetic properties. The calculated results of α-Fe show the validatiy of this method in predication magnetic properties. It is found that as the Pt concentration increases, Fe 4s and 3d electrons decrease while 4p electrons increase, and the magnetic moment of Fe atom increases. Pt atoms also contribute to the magnetic moment due to polarization. The calculated magnetization agrees with experimental values quite well.

BINDING ENERGIES FOR OXYGEN ON TRANSITION METAL SURFACES

2009 ◽  
Vol 16 (02) ◽  
pp. 291-296 ◽  
Author(s):  
N. V. PETROVA ◽  
I. N. YAKOVKIN
Keyword(s):  
Catalytic Properties ◽  
Dft Method ◽  
Binding Energies ◽  
Unified Approach ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
Exchange Correlation Potential ◽  
Transition Metal Surfaces ◽  
Correlation Potential

The binding energies and related energies of associative desorption for oxygen on close-packed ( W (110), Mo (110), and Ru (0001)) and furrowed ( W (112), Mo (112), and [Formula: see text]) surfaces have been calculated by DFT method with generalized gradient approximation for exchange-correlation potential in the revised-Perdew–Burke–Ernzerhof form. The unified approach allows one for a direct comparison of calculated binding energies for different transition metals and different surface geometries, thus revealing the trends that are essential for catalytic properties of surfaces with adsorbed oxygen layers.

A Density Functional Study of Structure and Stability of Ni8, Ni8 + and Ni8 − Cluster

2005 ◽  
Vol 1 (4) ◽  
pp. 172-182 ◽  
Author(s):  
Patrizia Calaminici ◽  
Marcela R. Beltrán
Keyword(s):  
Density Functional ◽  
Local Density ◽  
Structural Parameters ◽  
Binding Energies ◽  
Functional Study ◽  
Generalized Gradient ◽  
Exchange Correlation ◽  
Generalized Gradient Approximation ◽  
The Stability ◽  
Anionic Cluster

Density functional calculations of neutral, cationic and anionic nickel octamer are presented. The structure optimization and frequency analysis were performed on the local density approximation (LDA) level with the exchange correlation functional by Vosko,Wilk and Nusair (VWN). Improved calculations for the stability were based on the generalized gradient approximation (GGA) where the exchange correlation functional of Perdew and Wang (PW) was used. For neutral, cationic and anionic cluster several isomers and different spin multiplicities were investigated in order to find the lowest structures. Structural parameters, relative energies, binding energies, harmonic frequencies, adiabatic ionization potential and electron affinity will be presented. The calculated values are compared with available experimental data.

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