A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages.

摘要: The stability, geometry and electronic structure of the title nanoclusters were compared by using density functional theory (DFT) calculations. Their electrical property analysis showed that relative magnitude HOMO-LUMO gaps (eV) are average values from calculated results with five different DFT functionals is as follows: $$ {{\text{B}}_{{{12}}}}{{\text{N}}_{{{12}}}}\left( {{7}.0{2}} \right){ } > {\text{ A}}{{\text{l}}_{{{12}}}}{{\text{N}}_{{{12}}}}\left( {{4}.0{9}} { }{{\text{B}}_{{{12}}}}{{\text{P}}_{{{12}}}}\left( {{3}.{8}0} A}}{{\text{l}}_{{{12}}}}{{\text{P}}_{{{12}}}}\left( {{3}.{39}} \right). $$ Computing standard enthalpy Gibbs free energy formation, it was found B12N12 thermodynamically stable at 298 K 1 atmosphere pressure, while Al12N12 may be low temperatures. Due to positive change entropy formation for both B12P12 Al12P12 clusters, seems their consisting atoms not spontaneous any temperature.