Raghavachari K, Eng J
Bell Laboratories, Lucent Technologies, Murray Hill, New Jersey 07974, USA.
Phys Rev Lett. 2000 Jan 31;84(5):935-8. doi: 10.1103/PhysRevLett.84.935.
In this Letter, we investigate the Si/SiO(2) interface structure formed by the chemisorption of H8Si8O12 and other spherosiloxane clusters on Si(100). Using transition state calculations, we clearly demonstrate that the clusters do not bond to the Si(100) surface via single vertex attachment as proposed previously, but rather attach via Si-O bond cleavage. This alternative cracked cluster geometry allows us to predict the photoemission features of spherosiloxane clusters on Si(100) without invoking second nearest neighbor effects.
在本信函中，我们研究了H8Si8O12和其他球形硅氧烷簇在Si(100)上化学吸附形成的Si/SiO(2)界面结构。通过过渡态计算，我们清楚地证明，这些簇并非如先前提出的那样通过单个顶点附着与Si(100)表面结合，而是通过Si - O键断裂进行附着。这种不同的破裂簇几何结构使我们能够预测Si(100)上球形硅氧烷簇的光发射特征，而无需考虑次近邻效应。
