SiK beta X-ray emission spectra of cubic silicon molecules identified by discrete variational (DV) X alpha molecular orbital calculations

Si KP X-ray emission spectral features of cubic silicon molecules, octasila cubane and octasilasecocubane, were identified by discrete variational (DV) X alpha molecular orbital calculations. Their Si K beta X-ray emission spe ctra were precisely reproduced by the ground-state Si3p-DOS spectra. By com paring the measured Si K beta X-ray emission spectra with the calculated Si 3p-DOS spectra, the X-ray emission spectral features of both octasilacubane and octasilasecocubane were explained by the Si3p orbitals hybridized with Si3s and Si3d and C2p orbitals. (C) 2000 Elsevier Science B.V. All rights reserved.