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Some Features of the Electron Exchange between Ions and a Metal Surface Caused by its Atomic Structureстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 14 октября 2020 г.
- Авторы: Alexandrov A.F., Gainullin I.K., Sonkin M.A.
- Журнал: Journal of Surface Investigation: X-ray, Synchrotron and Neutron Techniques
- Том: 14
- Номер: 4
- Год издания: 2020
- Издательство: Pleiades Publishing, Ltd
- Местоположение издательства: Road Town, United Kingdom
- Первая страница: 791
- Последняя страница: 797
- DOI: 10.1134/S1027451020040205
- Аннотация: Some features of the electronic exchange of ions with a metal surface due to its atomic structure have been studied. The simulation is based on a three-dimensional implementation of the wave packet propagation method using pseudopotentials that describe metal at the atomic level. Using the theory of the density functional, three-dimensional pseudopotentials were constructed for the surfaces Cu (100), Cu (110) and Cu (111), which well reproduce the known laws of electronic exchange. When considering the model “static” problem, it was shown that the lateral position of the ion weakly affects the main characteristics of electronic exchange and the movement of the ion along one of the crystalline directions. However, three-dimensional pseudopotentials, taking into account the atomic structure of the metal, provide a more realistic picture of the electronic transition in comparison with the widely used one-dimensional model pseudopotentials. For example, when simulating grazing scattering with the use of one-dimensional pseudopotentials, the electron, after the transition to the metal, retains a parallel velocity component, which is not true. If three-dimensional potentials are used, then the parallel component of the electron velocity in the metal decreases, which is more correct.
- Добавил в систему: Гайнуллин Иван Камилевич