The chemisorption of C on Al(111)

E.E. MOLA; G. A. APPIGNANESI; J.L. VICENTE

SURFACE REVIEW AND LETTERS

WORLD SCIENTIFIC PUBL CO PTE LTD

Año: 1998 vol. 5 p. 537 - 543

0218-625X

The chemisorption of C atoms on Al(111) was studied by means of the semiempirical MNDO method. The incorporation of the C adatom into the clusters was considered and the most favorable chemisorption site was evaluated. The hep in-surface site was identified as the most stable adsorption site, in agreement with recent scanning tunneling microscopy (STM) experiments. This fact allowed us to use the MNDO method to evaluate the interaction energy of two chemisorbed C atoms in order to understand the observed formation of an ordered carbon underlayer. The low mobility of single isolated C adatoms revealed in STM experiments is also discussed.