Abstract
Al6CNa4 is a strong magic structure and Al6C4− forms a superatomic anion. Based on the geometric and electronic structures of Al6CNa4, a cluster assembled crystal is built. The electronic structures of the isolated cluster are well preserved and the assembled crystal is a superlight Zintl phase semiconductor. The interaction energy among the clusters reaches 3.12 eV per unit and the assembled structure shows high thermal and dynamic stabilities. Analyses on the bonding natures show that carbon doping contributes significantly to the stability of the cluster and the Al-C and Al-Al interactions are enhanced in the crystal.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: 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.