Anharmonic Interactions Between Novel Surfaces and Adsorbates

Abstract

Work was completed on three technical projects: the development of a scheme for optimizing Gaussian basis sets for use in density-functional calculations, a systematic investigation of the need to include non-linear core corrections in pseudopotential calculations, and a study of the adsorption of hydrazoic acid on aluminum surfaces.

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Document Details

Document Type
Technical Report
Publication Date
Aug 11, 2000
Accession Number
ADA382350

Entities

People

  • Amy Y. Liu

Organizations

  • Georgetown University

Tags

Communities of Interest

  • Energy and Power Technologies
  • Materials and Manufacturing Processes

DTIC Thesaurus Topics

  • Abstracts
  • Adsorbates
  • Adsorption
  • Aluminum
  • Density Functional Theory
  • Dissociation
  • Elements
  • High Temperature
  • Hydrazoic Acid
  • Information Operations
  • Low Temperature
  • Military Research
  • Semiconductors
  • Structural Properties
  • Wide Bandgap Semiconductors

Fields of Study

  • Physics

Readers

  • Quantum Chemistry
  • Technical Research and Report Writing.