AVS 49th International Symposium
    Surface Science Wednesday Sessions
       Session SS-WeP

Paper SS-WeP3
Functional Group Effects on the Adsorption of Organics on Silicon Surfaces

Wednesday, November 6, 2002, 11:00 am, Room Exhibit Hall B2

Session: Surface Science Poster Session
Presenter: S.M. Casey, University of Nevada
Authors: S.M. Casey, University of Nevada
L. Zhang, University of Nevada
A.J. Carman, University of Nevada
Correspondent: Click to Email
Computational studies have been undertaken using density functional theory and cluster models of the Si(100) surface in order to compare the adsorption pathways for small organic molecules that contain different functional groups. The efficiency of nitrogen-addition via the amine group can thus be compared to the efficiency of [2+2] cycloaddition via the alkene group or oxygen-addition via the alcohol group in this manner. By variation of the functional group, the relative reactivity of these groups with the silicon surface dimers can be surmised. Both nitrogen-addition and oxygen-addition appear to be favored adsorption pathways compared to the [2+2] cycloaddition pathway. A clear preference between the two addition channels is more difficult to determine, however. The results from these computations compare favorably with results from experimental studies of the adsorption of allyl amine, propanamine, allyl alcohol, propanol, propene, and 3-amino-1-propanol on this surface.