Abstract
The discrete variational (DV)-Xα cluster method is applied to perform a comparative study of the underlayer chemisorption of X(X=C, N, O, F) atoms at the Ti(0001) metal surface. The electronic structures of Ti 6X(X=C, O, F) clusters where an X atoms sits at the body-centre of a Ti 6 cluster are calculated, and compared with that of a Ti 6N cluster. A specific energy level below the Fermi level very sensitive to the chemisorption, found in the case of the N atom, is also found in all our clusters with C, O or F: the level is elevated above the Fermi level as a result of the chemisorption. The magnitudes of the elevations are much scattered: it is largest for a carbon atom and smallest for a fluorine atom. Changes of the electronic structure of the Ti 6X (C, O) systems where the X atom moves from the outside to the inside of the Ti 6 cluster are examined in detail in comparison with that of the Ti 6N cluster. It is found that, in the course of this movement of the X atom, the contraction of the Ti-Ti distance on the first layer is largest for an oxygen atom and smallest for a carbon atom, and elongation of the distance between the first and the second layer is largest for a carbon atom and smallest for an oxygen atom. Finally, the cluster size dependence of our results is studied by using larger clusters such as Ti 9 and Ti 9N, and the validity of using small clusters is confirmed.
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