Density-functional theory of potassium atoms in zeolite

Keshav N. Shrivastava, Rodion Belosludov, Nurbosyn Zhanpeisov, S. Takami, M. Kubo, Akira Miyamoto

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)

Abstract

We have constructed a model of a zeolite which we have optimized using density-functional theory (DFT) in local-density approximation. We have calculated the energy of the zeolite model with and without one potassium atom. From these calculations the adsorption energy of the K atom is found to be -1.057 eV. We find that the bonds in the zeolite ring show an expansion upon addition of a K atom. We have also calculated the spin-dependent bond energy for two K atoms in a zeolite, from which we predict that ferromagnetic order occurs.

Original languageEnglish
Pages (from-to)1-6
Number of pages6
JournalChemical Physics Letters
Volume325
Issue number1-3
DOIs
Publication statusPublished - 2000 Jul 21

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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