Ferguson Glen Allen, Raghavachari Krishnan
Department of Chemistry, Indiana University, Bloomington, Indiana 47405, USA.
J Chem Phys. 2006 Oct 21;125(15):154708. doi: 10.1063/1.2358354.
In this paper we present structures and harmonic vibrational frequencies for the methylated silicon (111) surface from quantum chemical calculations using both cluster models and periodic boundary conditions. The results from both calculations are in very good agreement with experimentally determined frequencies. We demonstrate that relatively small cluster models already show the emergence of collective vibrational modes and provide a general method for the assignment of vibrational frequencies for extended surfaces from cluster models. Finally, we discuss a vibrational mode that results from the coupling between near-surface phonons and the silicon-carbon bending modes.
在本文中，我们通过使用团簇模型和周期性边界条件的量子化学计算，给出了甲基化硅（111）表面的结构和谐波振动频率。两种计算结果与实验测定的频率非常吻合。我们证明，相对较小的团簇模型已经显示出集体振动模式的出现，并提供了一种从团簇模型为扩展表面分配振动频率的通用方法。最后，我们讨论了一种由近表面声子与硅 - 碳弯曲模式之间的耦合产生的振动模式。
