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.
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页码:531 / 538
页数:8
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