CALCULATION OF THE LOWEST ENERGY STATE OF THE CONDUCTION BAND OF GOLD.
Abstract
A new central field potential was developed for the metal gold by a variational technique in conjunction with the Wigner Seitz cellular method using the Control Data 1604 Computer to perform the calculations. The Hartree potential for the gold ion was used as a starting point of the variations. The first variation was made fixing one point of the Hartree potential and letting the shape of the potential curve vary arbitrarily. The particular potential was chosen which furnished the lowest energy state solution to the Schroedinger radial wave equation subject to the boundary condition that the solution also furnished the proper ionization energy. A second variation was made varying the initially selected fixed point. This variation was terminated when the solution furnished the accepted value of the atomic radius, 1.59 Angstrom units. The results of the calculation indicate a lowest energy state of 1.194 Rydbergs and a cohesive energy of 81.6 kilogram calories per mole which compares favorably to the accepted value 83.5 kilogram calories per mole. The wave functions from the developed potential indicate that the exchange interaction between the outer electrons are a major contribution to the cohesive energy. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 01, 1964
- Accession Number
- AD0482249
Entities
People
- Francesco A. Musorrafiti
- Walter J. Slazak
Organizations
- Naval Postgraduate School