Energy of interaction between two atoms chemisorbed at FCC and BCC transition metal surfaces

Abstract

The energy of interaction between two identical atoms chemisorbed on the (100) surface of a BCC or FCC transition metal is numerically investigated using a Green function technique based on the use of the Kalkstein and Soven Green functions for the substrate. These results are compared with previous results (1980) concerning the (100) face of an s band simple cubic crystal and with algebraic predictions. The authors find a good agreement; more precisely the overall qualitative features are the same for the three lattice structures. From this it follows that simple models can be used in chemisorption theory, allowing one thereby to categorise and improve one's understanding of experimental results.