Surface Density of States on Crystalline Transition Metal Substrates

1974 ◽  
Vol 13 (S2) ◽  
pp. 691 ◽  
Author(s):  
J. W. Davenport ◽  
T. L. Einstein ◽  
J. R. Schrieffer
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Surface Density ◽  
Metal Substrates

Changes in Density of States Caused by Chemisorption: Monolayer of Adatoms on a Model Transition Metal

1978 ◽  
Vol 33 (1) ◽  
pp. 66-73
Author(s):  
Kin-ichi Masuda
Keyword(s):  
Electronic Structure ◽  
Phase Shift ◽  
Transition Metal ◽  
Density Of States ◽  
Anderson Model ◽  
Surface Density ◽  
Direct Interaction ◽  
Coverage Dependence ◽  
Model Transition ◽  
Shift Technique

The effect of chemisorption of a monolayer of atoms on the (001) surface of a model transition metal is investigated using the Green's function formalism and the phase shift technique. The electronic structure of the surface is obtained by the application of the Kalkstein and Soven method. For comparison, both a single and two peaked model of the surface density of states (DOS) are used. The change in the DOS upon chemisorption as well as the adatom DOS are calculated within the Newns-Anderson model for chemisorption. It is shown that the two peaked substrate DOS model can qualitatively account for the strong coverage dependence of the photoemission spectra observed in the H/W(100) system. In addition, it is shown that the direct interaction between the adatoms plays an important role in the monolayer chemisorption.

Magnetic Volume Effect of Hydrogen Diffusion in Palladium

2020 ◽  
Vol 310 ◽  
pp. 29-33
Author(s):  
Sarantuya Nasantogtokh ◽  
Xin Cui ◽  
Zhi Ping Wang
Keyword(s):  
Transition Metal ◽  
Density Of States ◽  
Density Functional ◽  
Hydrogen Diffusion ◽  
Magnetic Moments ◽  
Interstitial Site ◽  
Volume Effect ◽  
Face Centered Cubic ◽  
Hydrogen Atoms ◽  
Octahedral Interstitial Site

The electronic and magnetic properties of palladium hydrogen are investigated using first-principles spin-polarized density functional theory. By studying the magnetic moments and electronic structures of hydrogen atoms diffusing in face-centered cubic structure of transition metal Pd, we found that the results of magnetic moments are exactly the same in the two direct octahedral interstitial site-octahedral interstitial site diffusion paths-i.e. the magnetic moments are the largest in the octahedral interstitial site, and the magnetic moments are the lowest in saddle point positions. We also studied on the density of states of some special points, with the result that the density of states near the Fermi level is mainly contributed by 4d electrons of Pd and the change of magnetic moments with the cell volume in the unit cell of transition metal Pd with a hydrogen atom.

Size-dependent phase stability in transition metal dichalcogenide nanoparticles controlled by metal substrates

Nanoscale ◽  
2021 ◽  
Author(s):  
Albert Bruix ◽  
Jeppe Vang Lauritsen ◽  
Bjork Hammer
Keyword(s):  
Transition Metal ◽  
Hydrogen Evolution ◽  
Hydrogen Evolution Reaction ◽  
Phase Stability ◽  
Transition Metal Dichalcogenides ◽  
Transition Metal Dichalcogenide ◽  
Metal Substrates ◽  
Size Dependent ◽  
Metal Dichalcogenides

Nanomaterials based on MoS2 and related transition metal dichalcogenides are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and transition metal...

Spin-resolved iron surface density of states

1995 ◽  
Vol 52 (12) ◽  
pp. R8696-R8699 ◽  
Author(s):  
B. Sinković ◽  
E. Shekel ◽  
S. L. Hulbert
Keyword(s):  
Density Of States ◽  
Surface Density ◽  
Iron Surface

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 Magnetism of 3d transition metal monolayers on Pd(001) surface: density functional theory study

2005 ◽  
Vol 54 (12) ◽  
pp. 5849
Author(s):  
Zhao Xin-Xin ◽  
Tao Xiang-Ming ◽  
Chen Wen-Bin ◽  
Cai Jian-Qiu ◽  
Tan Ming-Qiu
Keyword(s):  
Density Functional Theory ◽  
Transition Metal ◽  
Surface Density ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory

Chemisorption of Ordered Overlayer on a Tight-Binding Metal Surface Two-Level Adsorbate

1982 ◽  
Vol 37 (10) ◽  
pp. 1147-1164
Author(s):  
K. Masuda
Keyword(s):  
Phase Shift ◽  
Transition Metal ◽  
Density Of States ◽  
Tight Binding ◽  
Electronic States ◽  
Bridge Site ◽  
Bonding Interaction ◽  
Model Transition ◽  
Adsorbate Structure ◽  
Shift Technique

The chemisorption of a two-level (at E1 and E2) adsorbate on the (001) surface of a tightbinding metal is investigated using the Green's function formalism and the phase shift technique. The adorbital density of states (DOS)ϱa(E) as well as the change in the electronic DOS Δϱ(E; E1, E2) due to chemisorption are calculated for the ordered overlayers with c(2 x 2), p(2 x 1), p(2 X 2), p(4 X 1) and c(4 X 2) structures. It is assumed that the chemisorbed species sit over the twofold bridge site of the (001) surface of the model transition metal and have a π-bonding interaction with the two substrate atoms. It is shown that the electronic states of the overlayers are very sensitive to the adsorbate coverage (0), adsorbate structure and adsorbate species (one level or two level adsorbates). Furthermore, it is shown that there are marked differences in the Δϱ(E) curves between the chemisorption of two level adsorbates Δϱ(E; E1, E2) and that of single level adsorbates Δϱ(E; E1) + Δϱ(E; E2) (simulating the changes in the electronic DOS during the dissociation of diatomic molecules).

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