Quantum topology and computer simulation of confined hydrogen atom inside spherical-form gap

被引:0
|
作者
Beznosyuk, SA [1 ]
Mezentsev, DA [1 ]
Zhukovsky, MS [1 ]
Zhukovsky, TM [1 ]
机构
[1] Altai State Univ, Dept Phys Chem, Barnaul 656049, Russia
关键词
nanostructure; hydrogen storage; computational chemistry; modeling;
D O I
暂无
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Nanostructural behavior of hydrogen atom is described by using some specific effects of quantum-sized confinement. Computer simulation of self-assembling confinement of single electron in compact subspace of H-atom. illustrates theory. It is shown that finite wave function of the confined electron in the ground state includes two parts: an electrodynamics kink-mode and an electrostatic cusp-mode. By way of minimizing functional of ground state energy some curves of energy with respect to radius of spherical gap of confinement were obtained. It is found out that there are two equilibrium states of hydrogen atom. One of them corresponds to infinite H-atom. Another state describes finite H-atom. Difference between them lies in that infinite wave function includes only electrostatic cusp-mode. It is an atomic 1s - orbital. Finite wave function, besides the 1s-cusp-mode, includes small addend of the kink-mode. The addition seriously changes features of H-atom. Equilibrium radius decreases from infinity to 3.1 a(0). The "collapse" of H-atom is accompanied by appearance of specific changing in chemical features, which could be using for understanding of hydrogen behavior in nanostructures.
引用
收藏
页码:531 / 538
页数:8
相关论文
共 41 条
  • [31] Oscillator strengths, transition probabilities and state lifetimes of hydrogen atom confined in spherical cavity: off-center displacement effects
    Melono, R. L. Melingui
    Doba, P.
    Etindele, A. J.
    Motapon, O.
    PHYSICA SCRIPTA, 2020, 95 (05)
  • [32] Modern quantum theory and computer simulation in nanotechnologies: quantum topology approaches to kinematic and dynamic structures of self-assembling processes
    Beznosyuk, SA
    MATERIALS SCIENCE & ENGINEERING C-BIOMIMETIC AND SUPRAMOLECULAR SYSTEMS, 2002, 19 (1-2): : 369 - 372
  • [33] Extremely scalable algorithm for 108-atom quantum material simulation on the full system of the K computer
    Hoshi, Takeo
    Imachi, Hiroto
    Kumahata, Kiyoshi
    Terai, Masaaki
    Miyamoto, Kengo
    Minami, Kazuo
    Shoji, Fumiyoshi
    PROCEEDINGS OF SCALA 2016: 7TH WORKSHOP ON LATEST ADVANCES IN SCALABLE ALGORITHMS FOR LARGE-SCALE SYSTEMS, 2016, : 33 - 40
  • [34] Hydrogen Storage Inside a Toroidal Carbon Nanostructure C120: Density Functional Theory Computer Simulation
    Cruz-Torres, A.
    Castillo-Alvarado, F. De L.
    Ortiz-Lopez, J.
    Arellano, J. S.
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2010, 110 (13) : 2495 - 2508
  • [35] Polarizabilities of confined two-electron systems:: the 2-electron quantum dot, the hydrogen anion, the helium atom and the lithium cation
    Holka, F
    Neogrády, P
    Kellö, V
    Urban, M
    Diercksen, GHF
    MOLECULAR PHYSICS, 2005, 103 (20) : 2747 - 2761
  • [36] Numerical simulation of hydrogen atom transport in thick nickel membrane using semi-empirical quantum model
    Chen, Bin-Hao
    Chuang, Chin-Ho
    Ahluwalia, Rajesh K.
    Chang, Mu-Li
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2009, 34 (24) : 9824 - 9831
  • [37] Determination of hydrogen atom positions in basic lead carbonate hydrocerussite by quantum chemical methods and simulation of the vibrational spectra
    M. R. Bissengaliyeva
    Journal of Structural Chemistry, 2009, 50 : 343 - 347
  • [38] Determination of hydrogen atom positions in basic lead carbonate hydrocerussite by quantum chemical methods and simulation of the vibrational spectra
    Bissengaliyeva, M. R.
    JOURNAL OF STRUCTURAL CHEMISTRY, 2009, 50 (02) : 343 - 347
  • [39] Computer simulation by the quantum mechanical time-dependent wavepacket method, especially for atom/molecule-solid-surface interaction
    Varga, G
    JOURNAL OF PHYSICS-CONDENSED MATTER, 2002, 14 (24) : 6081 - 6107
  • [40] Model-based inquiry vs. Traditional computer simulation-based instruction: Which can better help students construct the quantum-mechanical model of an atom?
    Yuksel, Tugba
    Rebello, N. Sanjay
    Bryan, Lynn A.
    2017 PHYSICS EDUCATION RESEARCH CONFERENCE, 2017, : 456 - 459