A Theoretical Study of Adsorbate Mobility and Quantum Dynamics Induced by Excitation with Short Laser Pulses

Horia Metiu教授得到了理论和计算化学计划的资助，以执行表面硅生长的理论模拟和超短激光脉冲对分子溶质影响的含时量子理论处理。在第一个研究领域，Metiu将使用关联函数理论来计算外延生长过程中涉及的所有基本动力学步骤的速率：原子粘在表面上，它们从一个表面位置跳到另一个表面位置，跳跃速度与被吸附原子的局部配置的关系，以及参与跳跃的最终位置。这些速率将用于动力学蒙特卡罗程序，以模拟硅外延生长的动力学。在第二个研究领域，Metiu将开发能够分析新实验结果的方法，这些实验使用超短脉冲来探测溶质分子的动力学。他还将探索相干和干涉在产生对量子动力学非常敏感的激光信号时的理论后果。这项研究将对半导体表面的外延生长和激光控制溶液中的化学过程的技术提供重要的分子水平的理解。

Professor Horia Metiu is supported by a grant from the Theoretical and Computational Chemistry Program to perform theoretical simulations of silicon growth on surfaces and time dependent quantum theoretical treatments of the effects of ultrashort laser pulses on molecular solutes. In the first area of research, Metiu will use correlation function theory to calculate the rates of all the elementary kinetic steps involved in the epitaxial growth process: the sticking of atoms to the surface, their jumps from one surface site to another, the dependence of the jumping rate on local configuration of adsorbed atoms, and the final sites involved in the jump. These rates will be used in a kinetic Monte Carlo program to simulate the kinetics of epitaxial growth of silicon. In the second area of research, Metiu will develop methods capable of analyzing the results of novel experiments with ultrashort pulses which are used to probe the dynamics of solute molecules. He will also explore the theoretical consequences of coherence and interference in generating laser signals that are very sensitive to the quantum dynamics. %%% This research will provide an important molecular level understanding of epitaxial growth on semiconductor surfaces and of techniques for laser control of chemical processes in solution.