Are the inorganic B₂₄N₂₄, Al₂₄N₂₄, B₂₄P₂₄ and Al₂₄P₂₄ nanoclusters synthesizable or not? A DFT study

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• 作者：Ali Akbar Salari ^{salari.akbar.ali@gmail.com}
• 关键词：Nanoclusters ; Stability ; DFT ; Gibbs free energy
• 刊名：Inorganica Chimica Acta
• 出版年：2017
• 出版时间：24 February 2017
• 年：2017
• 卷：456
• 期：Complete
• 页码：18-23
• 全文大小：1387 K
• 卷排序：456

文摘

B24N24, Al24N24, B24P24 and Al24P24 nanoclusters were studied by DFT. B24N24 is insulator and the Al24N24, B24P24, Al24P24 ones are semiconductor. The order of gap for the X24Y24 clusters is as B24N24 ≫ Al24N24 > B24P24 > Al24P24. The synthesis of B24N24 nanocage is feasible at room temperature. The Al24N24 cluster may be formed below 215.4 K.