Evolution of the electron structure and excitation spectrum in palladium as a result of hydrogen absorption

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Abstract

The effect of hydrogen on the electron properties of palladium is investigated by a full-potential linear augmented plane wave method in the framework of the local approximation of the density-functional theory. The results show that in Pd compound with low H concentration, the peak of the density of states (DOS) lie at an energy of -7.63 eV, has a width of 0.5 eV, and a height of 0.19 eV-1. An additional band of hybridized metal-hydrogen states appears in PdHx systems in the energy region higher than 4.5 eV above the Fermi-level energy. The antibonding states localized near hydrogen atoms are localized near hydrogen atoms, while the local nature of hydrogen-palladium bonding and antibonding states limits the radius of the radiation action on the crystal to a region exceeding the distance between hydrogen atoms and neighboring Pd atoms.

Original languageEnglish
Pages (from-to)318-322
Number of pages5
JournalDoklady Physics
Volume53
Issue number6
DOIs
Publication statusPublished - Jun 2008

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Palladium
palladium
hydrogen atoms
Hydrogen
Electrons
hydrogen
excitation
Atoms
electrons
plane waves
energy levels
density functional theory
radii
energy
radiation
Fermi level
approximation
metals
crystals
Density functional theory

ASJC Scopus subject areas

  • Mechanics of Materials
  • Computational Mechanics
  • Physics and Astronomy(all)

Cite this

Evolution of the electron structure and excitation spectrum in palladium as a result of hydrogen absorption. / Chernov, I. P.; Koroteev, Yury Mikhaylovich; Silkin, Vyacheslav Mikhaylovich; Tyurin, Yu I.

In: Doklady Physics, Vol. 53, No. 6, 06.2008, p. 318-322.

Research output: Contribution to journalArticle

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