scholarly journals Catalytic Mechanism of Pd Adsorption on S-Terminated GaAs(001)-(2 × 6) Surface

2013 ◽  
Vol 2013 ◽  
pp. 1-4
Author(s):  
Deng-feng Li ◽  
Zhi-cheng Guo ◽  
Bo-Lin Li ◽  
Ming Luo
Keyword(s):  
Electronic Properties ◽  
Density Of States ◽  
Heck Reaction ◽  
Catalytic Mechanism ◽  
First Principle ◽  
Structural And Electronic Properties ◽  
Good Agreement

Structural and electronic properties of Pd adsorption on clean and S-terminated GaAs(001)-(2 × 6) surfaces are studied using first-principle simulations. Our calculations show that the Pd atom prefers to occupy the HH3 site. The Pd atom is lower than the S atom with 0.15 Å. The density of states analysis confirms that S–Ga bond plays an important role in Heck reaction. We also find that the Pd catalysis activity for Pd adsorption on clean GaAs(001)-(2 × 6) surface is weak while it is enhanced when the Pd atom is adsorbed on the S-terminated GaAs(001)-(2 × 6) surface, which is in good agreement with the experiments.

An Investigation of Structural and Electronic Properties of Novel Cathode Material Li2MnP2O7 and its Delithiated Li2-xMnP2O7 (x=1,2): A First Principle Study

2015 ◽  
Vol 1107 ◽  
pp. 485-490
Author(s):  
Mohd Sazwan Affendi Rasiman ◽  
Fadhlul Wafi Badrudin ◽  
Muhamad Kamil Yaakob ◽  
M.F.M. Taib ◽  
Ab Malik Marwan Ali ◽  
...  
Keyword(s):  
Cathode Material ◽  
Redox Potential ◽  
Electronic Properties ◽  
Density Of States ◽  
First Principles ◽  
First Principle ◽  
First Principles Calculations ◽  
Voltage Profile ◽  
Potential Density ◽  
Structural And Electronic Properties

First-principles calculations based on the DFT approximated by GGA-PBEsol scheme has been utilized to predict the structural and electronic properties of Li2MnP2O7and possible delithiated Li2-xMnP2O7(x=1,2) configurations. Our results show that the approximation provided more reasonable predictions on the structural consistent with experiments. The calculated voltage profile underestimate the experimentally observed redox potential. Density of States (DOS) results reveals the insulator behavior of Li2MnP2O7.

scholarly journals First-principle investigations of structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides

2015 ◽  
Vol 33 (2) ◽  
pp. 251-258
Author(s):  
Bendouma Doumi ◽  
Allel Mokaddem ◽  
Mustapha Ishak-Boushaki ◽  
Miloud Boutaleb ◽  
Abdelkader Tadjer
Keyword(s):  
Transition Metal ◽  
Electronic Properties ◽  
Density Functional ◽  
First Principle ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Plane Wave Method ◽  
Structural And Electronic Properties ◽  
The Difference ◽  
Metal Aluminides

AbstractIn the present work, we have investigated the structural and electronic properties of TMAl (TM = Fe, Co, and Ni) transition metal aluminides in the B2 structure, using first-principle calculations of the density functional theory (DFT) based on the linearized augmented plane wave method (FP-LAPW) as implemented in the WIEN2k code, in which the energy of exchange and correlation are treated by the generalized gradient approximation (GGA), proposed in 1996 by Perdew, Burke and Ernzerhof (PBE). The ground state properties have been calculated and compared with other calculations, and the electronic structures of all FeAl, CoAl, and NiAl compounds exhibited a metallic behavior. It was depicted that the density of states is characterized by the large hybridization between the s-p (Al) and 3d (Fe, Co, and Ni) states, which creates the pseudogap in the region of anti-bonding states. Moreover, the band structures of FeAl, CoAl, and NiAl are similar to each other and the difference between them is in the energy level of each band relative to the Fermi level.

STRUCTURAL AND ELECTRONIC PROPERTIES OF CARBON NANOTUBES

2000 ◽  
Vol 11 (01) ◽  
pp. 175-182 ◽  
Author(s):  
ŞAKIR ERKOÇ
Keyword(s):  
Carbon Nanotubes ◽  
Electronic Properties ◽  
Molecular Mechanics ◽  
Density Of States ◽  
Linear Dependence ◽  
The Other ◽  
Tube Length ◽  
Single Wall Carbon Nanotubes ◽  
Tube Size ◽  
Structural And Electronic Properties

The structural and electronic properties of optimized open-ended single-wall carbon nanotubes with zigzag geometry have been investigated. The calculations were performed using molecular mechanics, extended Hückel, and AM1–RHF semiempirical molecular orbital methods. It has been found that the density of states of the zigzag model is sensitive to the tube size and changes as the tube length increases. On the other hand the energetics of the tube shows an almost linear dependence to the tube length, and a converging characteristics with respect to the number of hexagons forming the tube.

scholarly journals Study of Structural and Electronic Properties of Intercalated Transition Metal Dichalcogenides Compound MTiS2 (M = Cr, Mn, Fe) by Density Functional Theory

2021 ◽  
Keyword(s):  
Transition Metal ◽  
Band Structure ◽  
Electronic Properties ◽  
Density Of States ◽  
Density Functional ◽  
Transition Metal Dichalcogenides ◽  
Energy Band Structure ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Metal Dichalcogenides

In the present work, we have studied intercalated Transition Metal Dichalcogenides (TMDC) MTiS2 compounds (M = Cr, Mn, Fe) by Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA). We have computed the structural and electronic properties by using first principle method in QUANTUM ESPRESSO computational code with an ultra-soft pseudopotential. A guest 3d transition metal M (viz; Cr, Mn, Fe) can be easily intercalated in pure transition metal dichalcogenides compound like TiS2. In the present work, the structural optimization, electronic properties like the energy band structure, density of states (DoS), partial or projected density of states (PDoS) and total density of states (TDoS) are reported. The energy band structure of MTiS2 compound has been found overlapping energy bands in the Fermi region. We conclude that the TiS2 intercalated compound has a small band gap while the doped compound with guest 3d-atom has metallic behavior as shown form its overlapped band structure.

scholarly journals Strong correlation between electronic bonding network and critical temperature in hydrogen-based superconductors

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Francesco Belli ◽  
Trinidad Novoa ◽  
J. Contreras-García ◽  
Ion Errea
Keyword(s):  
Critical Temperature ◽  
Physical Properties ◽  
Fermi Level ◽  
Electronic Properties ◽  
Density Of States ◽  
Strong Correlation ◽  
Critical Temperatures ◽  
Structural And Electronic Properties ◽  
Superconducting Compounds ◽  
Better Than

AbstractBy analyzing structural and electronic properties of more than a hundred predicted hydrogen-based superconductors, we determine that the capacity of creating an electronic bonding network between localized units is key to enhance the critical temperature in hydrogen-based superconductors. We define a magnitude named as the networking value, which correlates with the predicted critical temperature better than any other descriptor analyzed thus far. By classifying the studied compounds according to their bonding nature, we observe that such correlation is bonding-type independent, showing a broad scope and generality. Furthermore, combining the networking value with the hydrogen fraction in the system and the hydrogen contribution to the density of states at the Fermi level, we can predict the critical temperature of hydrogen-based compounds with an accuracy of about 60 K. Such correlation is useful to screen new superconducting compounds and offers a deeper understating of the chemical and physical properties of hydrogen-based superconductors, while setting clear paths for chemically engineering their critical temperatures.

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