A Crystal Orbital (CO) Model for Low-Dimensional Segregated Donor and Acceptor Stacks

✍ Scribed by M. C. Böhm

• Book ID: 104548741
• Publisher: John Wiley and Sons
• Year: 1984
• Tongue: English
• Weight: 762 KB
• Volume: 125
• Category: Article
• ISSN: 0370-1972
• DOI: 10.1002/pssb.2221250136

✦ Synopsis

Abstract

A crystal orbital (CO) model for low‐dimensional segregated donor (D) and acceptor (A) systems is developed. The approach can be traced back to two one‐dimensional (1D) tight‐binding calculations for “reference stacks” in the D and A manifolds that are coupled to the electrostatic fields created by the neighbouring 1D backbones. The Hartree‐Fock (HF) operators in the self‐consistent‐field (SCF) approximation are defined by using the grand canonical (GC) averaging procedure. This ensemble averaging allows for a straightforward determination of the mean‐field operators for fractional occupation schemes within the two 1D stacks.