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Electronic structure of the complex alkali-transition-metal ternary hydrides A2TH4 (A=Na,K; T=Pd,Pt)

Emilio Orgaz

  • Departamento de Física y Química Teórica, Facultad de Química, Universidad Nacional Autónoma de México, Código Postal 04510, México, Distrito Federal, Mexico

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Phys. Rev. B 76, 153105 – Published 22 October, 2007

DOI: https://doi.org/10.1103/PhysRevB.76.153105

Abstract

The role of the alkali metal in determining the stability of the A2TH4 (A=Na,K; T=Pd,Pt) hydrides has been investigated. We computed ab initio the structural and electronic properties of these compounds with special emphasis on the polarizability of the counterions. We evaluated the stabilizing effect of the alkali metal by computing the H site energy. We estimated that the stabilizing effect of the K cation in these systems is 0.3–0.4eV∕H. In addition, we found that the electric field gradient at the alkali metals strongly differs from K2PdH4 to K2PtH4, suggesting the necessity of nuclear quadrupole resonance measurements.

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Phys. Rev. B 76, 153105– Published 22 October, 2007
  • Received 30 April 2007

© 2007 American Physical Society

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