The Interplay between Geometric and Electronic Structure and the Magnetism of Small Pd Clusters.

Abstract

The electronic structure and geometric characteristics of small Pd clusters (up to 13 atoms) are studied at the SCF/CI level, with major focus on the mutual dependence between these properties. To this end, Jahn-Teller effects have been considered, and the magnetic moments analyzed on the distorted, most stable, structures. By means of calculations of the INDO type, the energies and normal modes involved in the different steps of the distortions which leads to diamagnetic Pd(13) but paramagnetic Pd(4) are described. Comparisons with other calculations and experimental data are included. (AN)

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Document Details

Document Type
Technical Report
Publication Date
Jan 01, 1995
Accession Number
ADA296036

Entities

People

  • Guillermina L. Estiu
  • Michael C. Zerner

Organizations

  • University of Florida

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Abstracts
  • Atoms
  • Chemistry
  • Computational Chemistry
  • Crystal Structure
  • Distortion
  • Electronic States
  • Energy
  • Geometry
  • Ground State
  • Magnetic Moments
  • Magnetic Properties
  • Molecules
  • Physical Properties
  • Quantum Properties
  • Spectroscopy
  • Transition Metals

Fields of Study

  • Physics

Readers

  • Neurodegenerative Parkinson's Disease and Rickettsial Disease handbook, including the data level of dopamine, BC, neurons, and PD.
  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics