Simulation of Spherical Metal Nanoclusters Containing Monovacancy
| Authors | V.I. Reva , O.V. Vasylenko, V.V. Pogosov |
| Affiliations |
National University Zaporizka Politekhnika, 64, Zhukovsky St., 69063 Zaporizhzhya, Ukraine |
| Е-mail | vpogosov@zntu.edu.ua |
| Issue | Volume 11, Year 2019, Number 5 |
| Dates | Received 27 April 2019; revised manuscript received 21 October 2019; published online 25 October 2019 |
| Citation | V.I. Reva, O.V. Vasylenko, V.V. Pogosov, J. Nano- Electron. Phys. 11 No 5, 05018 (2019) |
| DOI | https://doi.org/10.21272/jnep.11(5).05018 |
| PACS Number(s) | 02.60.Cb, 31.15.Es |
| Keywords | Metal clusters, Energy characteristics, DFT (34) , Wave function, Numerov method, "Cross-linking" of functions, Stability of the simulation. |
| Annotation |
The goal of this work was to increase the stability of the simulation based on the Numerov method during the calculation of the electron wave functions in a metal cluster and to ensure the stability of self-consistent calculations of the energy characteristics of metal clusters by limitation of the electrostatic potential changes. The object of the study is the method for calculation of the electron wave functions and energy eigenvalues by the Numerov and Shooting methods. At the modeling stage, in order to increase the efficiency of the model, the density functional theory (DFT) was used in conjunction with the Kohn-Shem formalism, which allowed us to simplify the complex problem of the electron interaction in the field of charged ions and to obtain the model of independent electrons moving in some effective potential. We used the stabilized jellium model (SJM) and local density approximation (LDA) for the exchange and correlation energies. The change of the electrostatic potential profile limitation is used by adding coefficients that determine the contributions of the previous and current electrostatic potential profile to the resultant one. Models of a metal cluster with a centered monovacancy and approaches for calculating its parameters were developed. To ensure the convergence and stability of the Numerov method, methods of two-side calculation with "cross-linking" of the wave function at the empirically selected point were proposed. The method of simulation with the optimal step is developed and implemented in the program code for calculating the energy characteristics of metal nanoclusters containing the monovacancy. Simulation allowed to obtain the electron density and effective potential profiles for charged and neutral clusters. The results of the calculations were compared with experimental data, as well as with ab initio computations. Developed approaches and simulation techniques can be recommended for the analysis of low-dimensional metal systems, including systems with a layered structure. |
|
List of References |
Other articles from this number
1) Heat Transport in One-dimensional Dimer Chain [05001-1-05001-5]2) Effect of Glow-discharge Hydrogen Plasma Treatment on Zinc Oxide Layers Prepared through Pulsed Electrochemical Deposition and via SILAR Method [05002-1-05002-7]
3) Basic Study of Mono-like Silicon Material Properties under Chemical Treatments: Comparison with Single and mc-Silicon [05003-1-05003-5]
4) Structural and Piezoelectric Properties of BSb under High Pressure: a DFT Study [05004-1-05004-4]
5) Analytical Estimation of Recombination Current of Sharp Asymmetric p-n Junction [05005-1-05005-8]
6) Growth of Palladium Thin Film Deposited on Stainless Steel Current Electrodes by Wet Chemical Method for Actived Carbon Supercapacitor and Their Electrochemical Properties [05006-1-05006-5]
7) Effect of Porous GaAs Layer Morphology on Pd/porous GaAs Schottky Contact [05007-1-05007-5]
8) Evaluation and Extraction of Electrical Parameters of Different Photovoltaic Models Using Iterative Methods [05008-1-05008-7]
9) Effect of Increasing Concentrations on Sprayed Cu2ZnSnS4 Thin Films [05009-1-05009-5]
10) High-vacuum Pump of Orbitron Type: Electrophysical Principles of Work and Design Features [05010-1-05010-7]
11) Structural, Optical, Morphological and Thermal Properties of CuO Nanoparticles Prepared by Sol-gel Technique [05011-1-05011-4]
12) The Efficiency of Best-so-far ABC Algorithm Versus Analytical Methods for Schottky Diode Parameters Extraction [05012-1-05012-5]
13) Physical Interpretations of Internal Magnetic Field Influence on Processes in Tribocontact of Textured Dimple Surfaces [05013-1-05013-5]
14) Density of Surface States in 3D Topological Insulators in the Presence of Magnetic Field with Hexagonal Warping Effect [05014-1-05014-6]
15) Functionalized Carbon Nanotubes on Porous Silicon for Sensing Application [05015-1-05015-4]
16) Electrical Properties of Porous Silicon Nanocrystals in a Dielectric Matrix [05016-1-05016-5]
17) Synthesis and Characterization of Cu Doped ZnS Thin Films Deposited by Spin Coating [05017-1-05017-6]
18) Impact of Defects on Quality Contact Systems for Photoelectric Converters [05019-1-05019-5]
19) Structure, Electrical and Corrosion Properties of Quasicrystalline Al–Cu–Fe–Sc Thin Films [05020-1-05020-5]
20) Forced Precession of a Ferromagnetic Nanoparticle with a Finite Anisotropy Suspended in a Liquid: Nonlinear Aspects [05021-1-05021-5]
21) Space Charge Wave with Broad Frequency Spectrum Formation in Transit Section of Klystron-type Two-stream FEL with Helical Electron Beam [05022-1-05022-8]
22) The Gruneisen Parameter and the Apparent Part of the General Measure of Anharmonicity of Solid Solutions of the Fe-Ni System [05023-1-05023-4]
23) DFT-modeling of Ammonia Molecules Protonation on a p-type Silicon Surface [05024-1-05024-4]
24) Optical and Electrical Properties of n-type Porous Silicon Produced by Electrochemical Etching and Study the Influence of γ-irradiation [05025-1-05025-6]
25) Enhanced Optical and Dielectric Properties of PANI/rGO Nanocomposites for Supercapacitor Application [05026-1-05026-5]
26) Effect of Deviation from Stoichiometry on Thermoelectric Properties of Bi2Te3 Polycrystals and Thin Films in the Temperature Range 77-300 K [05027-1-05027-6]
27) Formation and Modeling of Nanosized Levels of the Self-organized Structures in the Non-crystalline Thin Films of Ge-As-Te(S, Se) Systems [05028-1-05028-8]
28) Physics and Technology of Heterosystems with Films of Germanium and Germanium with Gallium [05029-1-05029-4]
29) Effective Masses of Carriers in the Degenerate Conduction Band: Interplay of Density of Electronic States Peculiarities and Magnetization [05030-1-05030-6]
30) Influence of Technology on the Formation of Luminescence Centers in CdS Quantum Dots [05031-1-05031-4]
31) Electronic and Magnetic Properties of RMO3 (M Co, Fe) Perovskites: a First Principle Study [05032-1-05032-5]
32) Use of the Adsorbed Organic Molecules as Dopants for Creation of the Built-in Lateral p-n Junctions in a Sheet of Black Phosphorene [05033-1-05033-5]
33) Modification of Surface of ZnO:Mn Nanocrystals Synthesized by the Cryochemical Method [05034-1-05034-5]
34) Modeling of Photon Crystals of Microwave Range Using Interference Matrixes [05035-1-05035-4]
35) Actual Problems of Computer Parametric Identification of the NMR and NQR spectra: a Review [05036-1-05036-10]
36) Tribotechnical Properties of (TiZr)N/(TiSi)N Multilayer Coatings with Nanometer Thickness [05037-1-05037-4]
37) Electrochemical Investigation of Nitrogen Doped Graphene Oxide/Yttrium Oxide Nanocomposites [05038-1-05038-4]
38) Effect of Graphene Nanoplatelet Concentration on the Thermal Conductivity of Silicone Thermal Grease [05039-1-05039-4]
39) Effect of Grain Size on Strain in a Copper Oxide Nanofilm for Gas Sensing Applications [05040-1-05040-4]
40) Effect of Nickel Ions Substitution on the Structural and Electrical Properties of a Nanosized Lithium-iron Ferrite Obtained by the Sol-gel Auto-combustion Method [05041-1-05041-7]
41) Effect of rGO Concentration on the Thermal Stability of PANI/rGO Nanocomposites [05042-1-05042-3]
42) Optical Properties of ZnSe Quantum Dots in Carbon Matrices [05043-1-05043-3]
