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Optical absorption in boron clusters B6 and B +6 : a first principles configuration interaction singles approach

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Abstract

The linear optical absorption spectra in neutral boron cluster B6 and cationic B6 + are calculated using a first principles correlated electron approach. The geometries of several low-lying isomers of these clusters were optimized at the coupled-cluster singles doubles (CCSD) level of theory. With these optimized ground-state geometries, excited states of different isomers were computed using the configuration-interaction singles (CIS) approach. The many-body wavefunctions of various excited states have been analyzed and the nature of optical excitation involved are found to be of collective, plasmonic type. We also benchmark our CIS results against more sophisticated equation-of-motion (EOM) CCSD approach for a few isomers.

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References

  1. J.A. Alonso, Structure and Properties of Atomic Nanostructures (Imperial College Press, London, 2005)

  2. Physics and Chemistry of Small Clusters, edited by P. Jena, S. Khanna, B. Rao, (Plenum Publishing, New York, 1987)

  3. R.N. Grimes, J. Chem. Educ. 81, 657 (2004)

    Article  Google Scholar 

  4. B. Kiran, S. Bulusu, H.J. Zhai, S. Yoo, X.C. Zeng, L.S. Wang, Proc. Natl. Acad. Sci. USA 102, 961 (2005)

    Article  ADS  Google Scholar 

  5. C. Romanescu, T.R. Galeev, W.L. Li, A.I. Boldyrev, L.S. Wang, Angew. Chem. Int. Ed. 50, 9334 (2011)

    Article  Google Scholar 

  6. H.J. Zhai, A.N. Alexandrova, K.A. Birch, A.I. Boldyrev, L.S. Wang, Angew. Chem. Int. Ed. 42, 6004 (2003)

    Article  Google Scholar 

  7. I. Cabria, M.J. López, J.A. Alonso, Nanotechnology 17, 778 (2006)

    Article  ADS  Google Scholar 

  8. H.J. Zhai, B. Kiran, J. Li, L.S. Wang, Nat. Mater. 2, 827 (2003)

    Article  ADS  Google Scholar 

  9. J. Jimenez-Halla, R. Islas, T. Heine, G. Merino, Angew. Chem. Int. Ed. 49, 5668 (2010)

    Article  Google Scholar 

  10. W. Huang, A.P. Sergeeva, H.J. Zhai, B.B. Averkiev, L.S. Wang, A.I. Boldyrev, Nat. Chem. 2, 202 (2010)

    Article  Google Scholar 

  11. A.N. Alexandrova, A.I. Boldyrev, H.J. Zhai, L.S. Wang, Coord. Chem. Rev. 250, 2811 (2006)

    Article  Google Scholar 

  12. A.N. Alexandrova, H.J. Zhai, L.S. Wang, A.I. Boldyrev, Inorg. Chem. 43, 3552 (2004)

    Article  Google Scholar 

  13. A.N. Alexandrova, A.I. Boldyrev, H.J. Zhai, L.S. Wang, E. Steiner, P.W. Fowler, J. Phys. Chem. A 107, 1359 (2003)

    Article  Google Scholar 

  14. S.J.L. Placa, P.A. Roland, J.J. Wynne, Chem. Phys. Lett. 190, 163 (1992)

    Article  ADS  Google Scholar 

  15. L. Hanley, J.L. Whitten, S.L. Anderson, J. Phys. Chem. 92, 5803 (1988)

    Article  Google Scholar 

  16. I. Boustani, Phys. Rev. B 55, 16426 (1997)

    Article  ADS  Google Scholar 

  17. M. Atiş, C. Özdogan, Z.B. Güvenç, Int. J. Quantum Chem. 107, 729 (2007)

    Article  ADS  Google Scholar 

  18. S. Botti, A. Castro, N.N. Lathiotakis, X. Andrade, M.A.L. Marques, Phys. Chem. Chem. Phys. 11, 4523 (2009)

    Article  Google Scholar 

  19. R. Shinde, A. Shukla, Nano LIFE 2, 1240004 (2012)

    Article  Google Scholar 

  20. A. Dreuw, M. Head-Gordon, Chem. Rev. 105, 4009 (2005)

    Article  Google Scholar 

  21. S. Tirapattur, M. Bellette, M. Leclerc, G. Durocher, J. Mol. Struct. Theor. 625, 141 (2003)

    Article  Google Scholar 

  22. J.B. Lagowski, J. Mol. Struct. Theor. 589-590, 125 (2002)

    Article  Google Scholar 

  23. T.A. Dahlseid, M.M. Kappes, J.A. Pople, M.A. Ratner, J. Chem. Phys. 96, 4924 (1992)

    Article  ADS  Google Scholar 

  24. J. Cornil, D. Beljonne, R. Friend, J. Brédas, Chem. Phys. Lett. 223, 82 (1994)

    Article  ADS  Google Scholar 

  25. L. Mitas, J. Therrien, R. Twesten, G. Belomoin, M.H. Nayfeh, Appl. Phys. Lett. 78, 1918 (2001)

    Article  ADS  Google Scholar 

  26. K. Harigaya, S. Abe, Phys. Rev. B 49, 16746 (1994)

    Article  ADS  Google Scholar 

  27. V. Bonačić-Koutecký, J. Gaus, M.F. Guest, J. Koutecký, J. Chem. Phys. 96, 4934 (1992)

    Article  ADS  Google Scholar 

  28. I. Shavitt, R. Bartlett, Many-Body Methods in Chemistry and Physics: MBPT and Coupled-Cluster Theory (Cambridge University Press, London, 2009)

  29. M.J. Frisch et al., Gaussian 09 Revision A.02 (Gaussian Inc., Wallingford CT, 2009)

  30. M. Kallay, J. Gauss, J. Chem. Phys. 121, 9257 (2004)

    Article  ADS  Google Scholar 

  31. A.I. Krylov, Ann. Rev. Phys. Chem. 59, 433 (2008)

    Article  ADS  Google Scholar 

  32. A. Allouche, J. Comput. Chem. 32, 174 (2011)

    Article  Google Scholar 

  33. G. Wei, Z. Pu, R. Zou, G. Li, Q. Luo, Sci. China Chem. 53, 202 (2010)

    Article  Google Scholar 

  34. V. Bonačić-Koutecký, P. Fantucci, J. Koutecký, Chem. Rev. 91, 1035 (1991)

    Article  Google Scholar 

  35. J. Blanc, V.B. Koutecký, M. Broyer, J. Chevaleyre, P. Dugourd, J. Koutecký, C. Scheuch, J.P. Wolf, L. Wöste, J. Chem. Phys. 96, 1793 (1992)

    Article  ADS  Google Scholar 

  36. J. Ma, Z. Li, K. Fan, M. Zhou, Chem. Phys. Lett. 372, 708 (2003)

    Article  ADS  Google Scholar 

  37. R. Shinde, A. Shukla, in preparation

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Authors and Affiliations

  1. Department of Physics, Indian Institute of Technology Bombay, 400076, Mumbai, Maharashtra, India

    Ravindra Shinde & Alok Shukla

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  1. Ravindra Shinde
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  2. Alok Shukla
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Correspondence to Ravindra Shinde.

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ISSPIC 16 - 16th International Symposium on Small Particles and Inorganic Clusters, edited by Kristiaan Temst, Margriet J. Van Bael, Ewald Janssens, H.-G. Boyen and Françoise Remacle.

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Shinde, R., Shukla, A. Optical absorption in boron clusters B6 and B +6 : a first principles configuration interaction singles approach. Eur. Phys. J. D 67, 98 (2013). https://doi.org/10.1140/epjd/e2013-30546-3

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  • DOI: https://doi.org/10.1140/epjd/e2013-30546-3

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