Abstract
Boron nano-clusters of various shapes and sizes have potential applications as scintillating detector and hydrogen storage material. Using time dependent density functional theory (TDDFT) as implemented in CASIDA we have studied the linear optical absorption spectra for boron clusters B n (n = 2–5) and compared with previously reported results using Hatree-Fock (H-F) based method where the spectrum is limited to 8 eV due to exclusion of excitation into very high energy unoccupied orbital. The optical spectra fall in the visible and near UV region and are very much dependent on the shape of the isomer. We have obtained additional peaks for B2 linear, B3 triangular, B4 rhombus and square shaped isomers beyond 8 eV which were missing in the previous H-F based study and has significance as they fall below the ionization potential. We correlate the optical spectrum with the shape of the Kohn-Sham orbitals and HUMO-LUMO gap and assess comparative stability of various B n (n = 2–5) clusters in terms of HUMO-LUMO gap, bond-length and relative energy. TDDFT computed optical spectroscopy correlated with Kohn-Sham orbitals and HUMO-LUMO gap and its comparison with H-F based method may give significant knowledge regarding geometry and optical properties of B n (n = 2–5) clusters enabling to distingush between various isomers of B n clusters.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
M. Driess, H. Nöth, Molecular Clusters of the Main Group Elements (Wiley-VCH, 2004)
K.D. Sattler, Handbook of Nanophysics: Principles and Methods (CRC Press, 2011)
F.A. Cotten et al., Advanced Inorganic Chemistry, 6th edn. (Wiley, 1999)
I. Boustani, Chem. Modell. 8, 1 (2011)
J.I. Aihara, H. Kanno, T. Ishida, J. Am. Chem. Soc. 127, 13324 (2005)
L. Cheng, J. Chem. Phys. 136, 104301 (2012)
T.B. Tai, D.J. Grant, M.T. Nguyen, D.A. Dixon, J. Phys. Chem. A 114, 994 (2010)
T.B. Tai, N.M. Tam, M.T. Nguyen, Chem. Phys. Lett. 530, 71 (2012)
M. Atis, C. Özdogan, B.Z. Güven, J. Quantum Chem. 107, 729 (2007)
I. Boustani, Z. Zhu, D. Tomanek, Phys. Rev. B 83, 193405 (2011)
H.J. Zhai, L.S. Wang, A.N. Alexandova, A.I. Boldyrev, J. Chem. Phys. 117, 7917 (2002)
H.J. Zhai, L.S. Wang, A.N. Alexandova, A.I. Boldyrev, V.G. Zarkzewski, J. Phys. Chem. A 107, 9319 (2003)
A.N. Alexandova, A.I. Boldyrev, H.J. Zhai, L.S. Wang, E. Steiner, P.W. Fowler, J. Phys. Chem. A 107, 1359 (2003)
H.J. Zhai, B. Kiran, J. Li, L.S. Wang, Nat. Mater. 2, 827 (2003)
A.P. Sergeeva, D.Y. Zubarev, H.J. Zhai, A.I. Boldyrev, L.S. Wang, J. Am. Chem. Soc. 130, 7244 (2008)
A.N. Alexandova, A.I. Boldyrev, H.J. Zhai, L.S. Wang, J. Phys. Chem. A 108, 3509 (2004)
L.L. Pan, J. Li, L.S. Wang, J. Chem. Phys. 129, 024302 (2008)
A. Sergeeva, B.B. Averkiev, L.S. Wang, J. Chem. Phys. 134, 224304 (2011)
W. Huang, A.P. Sergeeva, H.J. Zhai, B.B. Averkiev, L.S. Wang, A.I. Boldyrev, Nat. Chem. 2, 202 (2010)
B. Kiran, S. Bulusu, H.J. Zhai, S. Yoo, X.C. Cheng, L.S. Wang, Proc. Natl. Acad. Sci. 102, 961 (2005)
Z.A. Piazza, W.L. Li, C. Romanescu, A.P. Sergeeva, L.S. Wang, A.I. Boldyrev, J. Chem. Phys. 136, 104310 (2012)
D.Y. Zubarev, A.I. Boldyrev, J. Comput. Chem. 28, 251 (2006)
M.A.L. Marques, S. Botti, J. Chem. Phys. 123, 014310 (2005)
S. Botti, A. Castro, N.N. Lathiotakis, X. Andrade, M.A.L. Marques, Phys. Chem. Chem. Phys. 11, 4523 (2009)
R.H. Xie, G.W. Bryant, J. Zhao, T. Kar, V.H. Smith, Phys. Rev. B 71, 125422 (2005)
L. Hanley, J.L. Whitten, S.L. Anderson, J. Phys. Chem. 92, 5803 (1988)
L. Hanley, S.L. Anderson, J. Phys. Chem. 91, 516 (1987)
L. Hanley, S.L. Anderson, J. Phys. Chem. 89, 2848 (1988)
R. Shinde, A. Shukla, Nano Life 02, 1240004 (2012)
K.B. Wiberg, A.E. de Oliveira, G. Trucks, J. Phys. Chem. A 106, 4192 (2002)
E.R. Stratmann, G.E. Scuseriaa, J. Chem. Phys. 109, 19 (1998)
J. Kohanoff, Electronic Structure Calculations for Solids and Molecules: Theory and Computational Methods (Cambridge University Press, 2006)
G. Kresse, J. Hafner, Phys. Rev. B 47, R558 (1993)
R. Baer, J. Mol. Struct.: Theochem. 19-21, 914 (2009)
M.E. Casida, in Recent Advances in Density Functional Methods, Part 1, edited by D.P. Chong (WorldScientific, Singapore, 1995)
M.E. Casida, in Theoretical and Computational Chemistry, edited by J.M. Seminario (Elsevier, Amsterdam, 1996), Vol. 4, p. 11
E.K.U. Gross, W. Kohn, Adv. Quantum Chem. 21, 255 (1990)
M. Atis, C. Özdogan, Z.B.C. Güven, J. Quantum Chem. 107, 729 (2007)
N. Akman, M. Tas, C. Özdogan, I. Boustani, Phys. Rev. B 84, 075463 (2011)
Ba Tai Truong, Nguyen Minh Tam, Minh Tho Nguyen, Theor. Chem. Acc. 131, 1241 (2012)
M.R. Provorse, B.F. Habenicht, C.M. Isborn, J. Chem. Theory Comput. 11, 4791 (2015)
J. Rena, E. Kaxirasa and Sheng Men, Mol. Phys. 108, 1829 (2010)
I. Boustani, Phys. Rev. B 55, 16426 (1997)
I.A. Howard, A.K. Ray, Z. Phys. D. 42, 299 (1997)
A.N. Alexandrova, A.I. Boldyrev, H.-J. Zhai, L.-S. Wang, Coordin. Chem. Rev. 250, 2811 (2006)
W. Zhigang, R.E. Cohen, Phys. Rev. B, 70, 104112 (2004)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Shivade, R., Chakraborty, B. Optical absorption spectra of boron clusters Bn (n = 2–5) for application in nano scintillator – a time dependent density functional theory study. Eur. Phys. J. B 89, 198 (2016). https://doi.org/10.1140/epjb/e2016-70341-x
Received:
Revised:
Published:
DOI: https://doi.org/10.1140/epjb/e2016-70341-x