Linear Combination of Gaussian-Type Orbitals Local-Density-Functional Cluster Studies of D-D Interactions in Titanium and Palladium

Abstract

Linear combination of Gaussian-type orbitals (LCGTO)-local-density- functional (LDF) cluster calculations give the interactions energy of two deuterium atoms in the interstices of titanium and palladium. Octahedral and tetrahedral interstices of the face-centered-cubic (fcc) lattice are modeled by six and four metal atoms, respectively. No short equilibrium separations, compared to the gas-phase equilibrium separation, are found even when expansion of the lattice and loading with additional deuterium and metal atoms are considered. The deuteron affinities of these clusters are in accord with the experimental site preference.

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Document Details

Document Type
Technical Report
Publication Date
May 15, 1990
Accession Number
ADA230017

Entities

People

  • Brett I. Dunlap
  • C. T. White
  • Donald W. Brenner
  • J. W. Mintmire
  • R. C. Mowrey

Organizations

  • United States Naval Research Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies
  • Weapons Technologies

DTIC Thesaurus Topics

  • Air Force
  • Air Force Facilities
  • Atoms
  • Computational Chemistry
  • Deuterium
  • Deuterons
  • Electron Gas
  • Electrons
  • Governments
  • Libraries
  • Metals
  • Military Research
  • National Governments
  • New York
  • Quantum Properties
  • United States
  • United States Government

Fields of Study

  • Physics

Readers

  • Materials Science and Engineering.
  • Quantum Chemistry

Technology Areas

  • Space