1S core-level shifts of Al and Ar atoms in aluminum clusters

✍ Scribed by Zs. Varga; I. K. Gyémánt

• Publisher: John Wiley and Sons
• Year: 1990
• Tongue: English
• Weight: 311 KB
• Volume: 38
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560380230

✦ Synopsis

Abstract

Theoretical 1__s__ core‐electron binding energies are presented for Al and Ar atoms in free space and in AlAl~12~, AlAl~12~Al~6~, and ArAl~12~ clusters. The binding energies have been calculated by the self‐consistent field Xα scattered‐wave (SCF Xα SW) method using various exchange parameters and different atomic‐sphere overlaps. The atom/cluster binding‐energy shifts have been obtained both from the Slater's transition‐state energies and from the total‐energy differences; these values are in better agreement with each other if calculated with proper overlapping than if with nonoverlapping spheres. A comparison with available experimental and theoretical data is given as well.