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

作者：Salari Ali Akbar^*

来源：Inorganica Chimica Acta, 2017, 456: 18-23.

DOI：10.1016/j.ica.2016.11.006

• Nanoclusters
• Stability
• DFT
• Gibbs free energy

Standard Gibbs free energy, enthalpy, and entropy of formation, structural and electronic properties of B24N24, Al24N24, B24P24, and Al24P24 nanoclusters were investigated by means of density functional theory calculations. Unlike the Al-containing clusters, some aromatic character is found in the structure of B-containing ones. The results suggest an insulating behavior for the B24N24 nanocluster, and semiconducting character for the others. Overall, the order of magnitude for HOMO-LUMO energy gap of the clusters is B24N24 >> Al24N24 > B24P24 > Al24P24. We found a relationship between the electronic properties of these nanoclusters and the percentage of the Hartree-Fock exchange of different density functionals. Thermodynamic stability of the clusters is predicted to be somewhat different from the kinetic stability. It is concluded that the synthesis of B24N24 nanocage is feasible at room temperature (in agreement with the experiment) while the Al24N24 cluster may be formed below 215.4 K. Thermodynamic analysis indicates that the synthesis of the P-containing nanocluster will be impossible at any temperature. We also compared our results with those of the X12Y12 nanoclusters.

• 出版日期2017-2-24