Abstract
The lowest-energy structures were obtained for Ga n N n clusters ( n = 4–12) using gradient-corrected density functional theory. For each cluster size, a number of structural isomers were constructed and optimized. Crossover from ring to cage-like structures were found at Ga 8N 8. The observed cage-like configurations consisting of six-membered rings with gallium–nitrogen alternative arrangement can be viewed as embryo of wurtzite structure of gallium nitride crystal. The size-dependence of cluster properties such as binding energy, HOMO–LUMO gaps, ionization potentials, electron affinities, and Mulliken charges have been computed and analyzed. The bonding characteristics of the Ga n N n clusters were discussed.
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.
