Abstract
Abstract A quantum mechanical technique based on the local density approximation has been used to predict the geometries, energetics and electronic structures of small clusters consisting of one to four pairs of atoms, (MX) n , n = 1-4. The materials modelled were NaF, NaCl, NaBr, MgO, AlN and Sic. Convergence, as a function of cluster size, towards values for the respective bulk materials is discussed in detail. The way in which a hole is accommodated in (MX) and (MX)2 clusters varies widely from material to material.
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.
