Springer Verlag, Journal of Cluster Science, 4(21), p. 577-589
DOI: 10.1007/s10876-010-0292-z
Full text: Unavailable
The photoelectron emission spectra of BiSCl crystal and molecular clusters have been calculated by the Density Functional Theory (DFT) method. Molecular clusters consists from 2 to 20 molecules in one double chain along z(c) axis. Total and partial density of states of BiSCl crystal and clusters have been weighted with atomic photoemission emission cross-section. The molecular clusters have been investigated including all normal modes of vibration. Theoretical results of BiSCl crystal and molecular clusters have been compared with experimental X-ray photoelectron emission spectra (XPS) of BiSI crystal.