Abstract
The aim of our work is the investigation and modeling of arsenic sulfide glasses. In the frame of this program the structures and the vibrational frequencies of some fundamental arsenic sulfides clusters were calculated applying the ab initio Hartree–Fock method with LANL2DZ basis set. Two structures were supposed with two arsenic atoms: a non-branching one (As 2S 3) and a double pyramid (As 2S 5) others are an extended pyramid (As 4S 6) and an extended double pyramid (As 6S 9). The calculated structures were compared and analyzed. The calculated fundamental frequencies were compared with the experimental far infrared (400–30 cm −1) spectra of different types of arsenic sulfides. These were amorphous and crystalline arsenic sulfides and a deposited amorphous arsenic sulfide film. The calculated spectra are in good accordance with the experimental ones. It was concluded based on the far infrared spectra that possibly the two larger clusters take important role in the structure of arsenic sulfide glasses and films.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
