The interaction of a pyridine molecule with H and Cl atoms on an Si(1 1 1)
surface is studied using a cluster model in conjunction with the B3LYP/6-31
G level of theory. Regardless of the type of the neighboring atoms, the int
eraction of the pyridine with a hydrogen atom is very different from its in
teraction with a chlorine atom. This system is discussed in terms of our at
omic data storage proposal. (C) 2001 Elsevier Science B.V. All rights reser
ved.