A structural model for hydrogenated amorphous silicon

摘要: Abstract A ball-and-stick model has been built to simulate the structure of hydrogenated amorphous silicon. The hydrogen content model, which incorporates 314 Si atoms, is approximately 20 atomic percent, and density in agreement with experiment. It found that it necessary form local clusters atoms if no dangling bonds are be left, but these not any simple recurrent type. contains only a few bonded pairs silicon atoms. Preliminary results reported for radial distribution functions, ring statistics broadening vibrational spectra structure, compared recent experimental results.