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Literature DB >> 22086460

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

Javad Beheshtian¹, Zargham Bagheri, Mohammad Kamfiroozi, Ali Ahmadi.

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.

Entities: Chemical

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Year: 2011 PMID： 22086460 DOI： 10.1007/s00894-011-1286-y

Source DB: PubMed Journal: J Mol Model ISSN： 0948-5023 Impact factor: 1.810

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

1. From The Cover: The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.

2. Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions.

3. The structure and stability of B36N36 cages: a computational study.

4. Exchange-correlation functional with broad accuracy for metallic and nonmetallic compounds, kinetics, and noncovalent interactions.

5. Bonding analysis and stability on alternant B16N16 cage and its dimers.

6. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

7. Density-functional exchange-energy approximation with correct asymptotic behavior.

8. Theoretical study on the structural, vibrational, and thermodynamic properties of the (Br₂GaN₃)n (n = 1-4) clusters.

9. Benchmarking of ONIOM method for the study of NH3 dissociation at open ends of BNNTs.

10. Density functional theory study of small nickel clusters.

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2. A DFT study on the sensing behavior of a BC2N nanotube toward formaldehyde.

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4. NH3 on a BC3 nanotube: effect of doping and decoration of aluminum.

5. Adsorption of adipic acid in Al/B-N/P nanocages: DFT investigations.

6. Nitrous oxide adsorption on pristine and Si-doped AlN nanotubes.

7. A theoretical study on monoatomic BN nanochains and nanorings.

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