STRUCTURAL AND VIBRATIONAL PROPERTIES OF SI CLATHRATES IN A GENERALIZED TIGHT-BINDING MOLECULAR-DYNAMICS SCHEME

摘要

The structural and vibrational properties of Si in two fourfold coordinated crystalline structures (clathrates) are studied and compared with those in the diamond structure using a generalized tight-binding molecular-dynamics scheme. The vibrational spectra reported for both clathrates are obtained using quantum methods and contain many interesting features, the most striking being the presence of a gap. Additionally, theoretical Raman spectra for these clathrates are also presented. [References: 28]