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.
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