title: A comparative study on the B12N12, Al12N12, B12P12 and Al12P12 fullerene-like cages.
abstract: 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 the relative magnitude of the HOMO-LUMO gaps (eV) that are average values from the calculated results with five different DFT functionals is as follows: B12N12(7:02)>>Al12N12(4.09)>B12P12(3.80)>Al12P12(3.39). Computing the standard enthalpy and the Gibbs free energy of formation, it was found that the B(12)N(12) structure is thermodynamically stable at 298 K and 1 atmosphere of pressure, while the Al(12)N(12) structure may be stable at low temperatures. Due to positive values of change of enthalpy and entropy of formation for both the B(12)P(12) and Al(12)P(12) clusters, it seems that their formation from the consisting atoms is not spontaneous at any temperature.
authors.affiliation: Department of Chemistry, Shahid Rajaee Teacher Training University, Tehran, Iran.
authors.forename: Javad
authors.initials: J
authors.lastname: Beheshtian
authors.forename: Zargham
authors.initials: Z
authors.lastname: Bagheri
authors.forename: Mohammad
authors.initials: M
authors.lastname: Kamfiroozi
authors.forename: Ali
authors.initials: A
authors.lastname: Ahmadi
mesh_terms: D000465:Algorithms; D017607:Aluminum Compounds / Q000737:chemistry*; D001896:Boron Compounds / Q000737:chemistry*; D003198:Computer Simulation; D037741:Fullerenes / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D054118:Nanospheres / Q000737:chemistry*; D017553:Phosphorus Compounds / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D017607:Aluminum Compounds; D001896:Boron Compounds; D037741:Fullerenes; D017553:Phosphorus Compounds; C017282:boron nitride; C052045:aluminum nitride
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