Silicon rebirth: Ab initio prediction of metallic sp3-hybridized silicon allotropes

摘要: Abstract We report the prediction of metallic quasione-dimensional sp3-hybridized silicon allotropes in form prismanes. Silicon prismanes or polysilaprismanes are nanotubes a special type constructed from dehydrogenated molecules cyclosilanes (silicon rings). By means density functional theory, electronic, geometry, energy, and some mechanical properties these tubes investigated. Our results show that polyprismanes thermodynamically stable compounds, character energy spectrum, as well behavior transmission function near Fermi level, illustrate they exhibit non-typical for systems nature. Moreover, state is resistant to stresses applied along their main axis. Unusual predicted presented study discover new prospects application nanostructures basic elements future micro- nanoelectronics, metrology, medical, information technologies.