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Chattaraj, Pratim K.; Giri, Santanab; Chakraborty, Arindam (2011)
Publisher: Co-Action Publishing
Journal: Nano Reviews
Languages: English
Types: Article
Subjects: hydrogen storage; metal cluster; conceptual DFT; aromaticity
Standard ab initio and density functional calculations are carried out to determine the structure, stability and reactivity of B12N12 clusters with hydrogen doping. To lend additional support conceptual DFT based reactivity descriptors and the associated electronic structure principles are also used. Related cage aromaticity of this B12N12 and nH2@B12N12 are analyzed through the nucleus independent chemical shift values. Keywords: hydrogen storage; metal cluster; conceptual DFT; aromaticity (Published: 26 April 2011) Citation: Nano Reviews 2011, 2: 5767 - DOI: 10.3402/nano.v2i0.5767
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    • 1. Department of Trade and Industry. The energy white paper: our energy future-creating a low carbon economy. Lincoln, UK: IEMA. Available from: http://www.iema.net/readingroom/ articles?filter 167&aid 620; 2003 [cited 6 April 2011].
    • 2. Schlapbach L, Zu¨ ttel A. Hydrogen-storage materials for mobile applications. Nature (London) 2001; 414: 353 8.
    • 3. Wang Q, Sun Q, Jena P, Kawazoe Y. Potential of AlN nanostructures as hydrogen storage materials. ACS Nano 2009; 3: 621 6.
    • 4. Shevlina SA, Guo ZX. Transition-metal-doping-enhanced hydrogen storage in boron nitride systems. App Phys Lett 2006; 89: 153104 6.
    • 5. Srinivasu K, Chandrakumar KRS, Ghosh SK. Quantum chemical studies on hydrogen adsorption in carbon-based model systems: role of charged surface and the electronic induction effect. Phys Chem Chem Phys 2008; 10: 5832 39, refs 2 12.
    • 6. Peng Q, Chen G, Mizuseki H, Kawazoe Y. Hydrogen storage capacity of C60(OM)12 (M Li and Na) clusters. J Chem Phys 2009; 131: 214505 12.
    • 7. Wu G, Wang J, Zhang X, Zhu L. Hydrogen storage on metalcoated B80 buckyballs with density functional theory. J Phys Chem C 2009; 113: 7052 7.
    • 8. Wagemans RWP, van Lenthe JH, de Jongh PE, van Dillen AJ, de Jong KP. Hydrogen storage in magnesium clusters: quantum chemical study. J Am Chem Soc 2005; 127: 16675 80.
    • 9. McNelles P, Naumkin FY. A small molecule in metal cluster cages: H2@Mgn (n 8 to 10). Phys Chem Chem Phys 2009; 11: 2858 61.
    • 10. Giri S, Chakraborty A, Chattaraj PK. Potential use of some metal clusters as hydrogen storage materials a conceptual DFT approach. J Mol Model 2011; 17: 777 84
    • 11. Sun Q, Wang Q, Jena P. Storage of molecular hydrogen in B-N cage: energetics and thermal stability. Nano Lett 2005; 5: 1273 7.
    • 12. Wen SH, Deng WQ, Han KL. Endohedral BN metallofullerene M@B36N36 complex as promising hydrogen storage materials. J Phys Chem C 2008; 112: 12195 200.
    • 13. Cui XY, Yang BS, Wu HS. Ab initio investigation of hydrogenation of (BN)16: a comparison with that of (BN)12. J Mol Struct (Theochem) 2010; 941: 144 9.
    • 14. Parr RG, Yang W. Density functional theory of atoms and molecules. New York: Oxford University Press; 1989.
    • 15. Geerlings P, De Proft F, Langenaeker W. Conceptual density functional theory. Chem Rev 2003; 103: 1793 874.
    • 16. Chattaraj PK, Giri S. Electrophilicity index within a conceptual DFT framework. Ann Rep Prog Chem Sect C: Phys Chem 2009; 105: 13 39.
    • 17. Chattaraj PK. Electronegativity and hardness: a density functional treatment. J Indian Chem Soc 1992; 69: 173.
    • 18. Parr RG, Donnelly RA, Levy M, Palke WE. Electronegativity: the density functional viewpoint. J Chem Phys 1978; 68: 3801 7.
    • 19. Parr RG, Pearson RG. Absolute hardness: companion parameter to absolute electronegativity. J Am Chem Soc 1983; 105: 7512 6.
    • 20. Pearson RG. Chemical hardness: applications from molecules to solids. Weinheim: Wiley-VCH; 1997.
    • 21. Parr RG, Szentpaly LV, Liu S. Electrophilicity index. J Am Chem Soc 1999; 121: 1922 4.
    • 22. Chattaraj PK, Sarkar U, Roy DR. Electrophilicity index. Chem Rev 2006; 106: 2065 91.
    • 23. Schleyer PVR, Maerker C, Dransfeld A, Jiao H, Hommes NJRVE. Nucleus-independent chemical shifts: a simple and efficient aromaticity probe. J Am Chem Soc 1996; 118: 6317 8.
    • 24. Parr RG, Chattaraj PK. Principle of maximum hardness. J Am Chem Soc 1991; 113: 1854 5.
    • 25. Ayers PW, Parr RG. Variational principles for describing chemical reactions: the Fukui function and chemical hardness revisited. J Am Chem Soc 2000; 122: 2010 8.
    • 26. Chattaraj PK, Sengupta S. Popular electronic structure principles in a dynamical context. J Phys Chem 1996; 100: 16126 30.
    • 27. Chamorro E, Chattaraj PK, Fuentealba P. Variation of the electrophilicity index along the reaction path. J Phys Chem A 2003; 107: 7068 72.
    • 28. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, et al. Gaussian 03, Revision B.03, & GaussView. Pittsburgh, PA: Gaussian Inc; 2003.
    • 29. Koopmans TA. On the classification of wavefunctions and eigen values of the individual electrons of an atom. Physica 1934; 1: 104 13.
    • 30. Giri S, Abhijith Kumar RPS, Chakraborty A, Roy DR, Duley S, Parthasarathi R, et al. In: Chattaraj PK, ed. Aromaticity and metal clusters. Chapter 19, pp: 371 385, Boca Raton, FL: Taylor & Francis/CRC Press; 2010
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