AVS 49th International Symposium
    Surface Science Thursday Sessions
       Session SS+EL+OF-ThM

Paper SS+EL+OF-ThM5
Structures, Dynamics, and Chemical Reactivity of Si (001) at Finite Temperatures: A First Principles Study

Thursday, November 7, 2002, 9:40 am, Room C-112C

Session: Reactions and Patterning of Organics on Silicon
Presenter: G.S. Hwang, The University of Texas at Austin
Authors: D. Pillay, The University of Texas at Austin
Y. Wang, The University of Texas at Austin
G.S. Hwang, The University of Texas at Austin
Correspondent: Click to Email
Imparting organic functions onto a well-defined functionality of semiconductor surfaces with atomic-scale precision provides an enormous opportunity to develop new molecular devices including chemical and biological sensors and molecular electronic devices. For semiconductor systems, the rates and pathways of chemical reactions are strongly influenced by local electronic structures determined by surface reconstructions and defects. Due to such complex structural effects, chemical dynamics on semiconductor surfaces has not been fully understood. To gain molecular-level control, therefore, first we must develop a detailed understanding of structures, dynamics, and chemical reactivity of clean, defective, or modified (with various adsorbates) surfaces at finite temperatures, along with the structures and bonding of organic compounds onto the surfaces. In this talk we will present first principles quantum mechanics [Density Functional Theory with plane-wave basis sets and pseudopotentials] simulations for structures, dynamics, and chemical reactivity (towards organic species) of (001)-faced Si and Ge surfaces at finite temperatures. This includes the dynamics of buckled dimers on clean and defective surfaces and their effects on adsorption dynamics of various organic molecules.