Toward control of surface reactions with a scanning tunneling microscope. Structure and dynamics of benzene desorption from a silicon surface

A theoretical study of tip-induced desorption of benzene from a Si(100) sur face is presented. The energetically forbidden process is triggered by inel astic resonance tunneling mediated by a cationic state of the substrate-ads orbate complex. Potential energy surfaces for the neutral and ionic states are computed within a cluster model. Quantum mechanical time-dependent wave packet calculations are used to explore the desorption dynamics. Extension of the scheme to study the response of different classes of organic adsorb ates to tunneling current and to control of other surface reactions with a scanning tunneling microscope is discussed. (C) 2000 American Institute of Physics. [S0021-9606(00)71133-0].