Abstract
Ab initio electronic-structure calculations are performed using density functional theory (DFT) with polarized basis set (LanL2DZ and 6-311G++) within the spin polarized generalized gradient approximation for lithium intercalated graphite. Initially different benzene-Li+ model clusters are optimized on the basis of their total energy at room temperature. These model clusters are used to calculate the optimized structure of lithium intercalated graphite clusters. The resultant optimized structures are used to calculate dipole moment, ionization potential (IP), electron affinity (EA), binding energy (BE) and vibrational spectra (IR and Raman). For an idea of the band gap of the clusters in the ground state, the HOMO-LUMO gap (ΔEg) has been calculated. To compare the electron transfer ability of different clusters, chemical potential (μ), hardness (η) and their ratio \(({|{\frac{\mu}{\eta}}|})\) for different clusters have also been determined.
Similar content being viewed by others
References
C. Julien, G.A. Nazri, Solid State Batteries: Materials Design and Optimization (Kluwer Academic Publishers, Norwell, MA, 1994)
A.R. Armstrong, P.G. Bruce, Nature 381, 499 (1996)
M. Brousselya, P. Biensan, B. Simon, Electrochimica Acta 45, 3 (1999)
W.R. McKinnon, R.R. Haering, in Modern Aspects of Electrochemistry, edited by B. Conway, R.E. White, J. O’Mara Bockris (Plenum Press, New York, 1983), Vol. 15, p. 235
D.P. Wilkinson, J.R. Dahn, U. von Sacken, D.T. Fouchard, The Electrochemical Society Extended Abstracts (Seattle, Washington, USA, 1990), Vol. 90, pp. 85–87
U. von Sacken, J.R. Dahn, Electrochimica Acta 45, 121 (1999)
J.R. Dahn, R. Fong, M.J. Spoon, Phys. Rev. B 42, 6424 (1990)
J.R. Dahn, Phys. Rev. B 44, 9170 (1991)
K.R. Kganyago, P.E. Ngoepe, C.R.A. Catlow, Solid State Ionics 159, 21 (2003)
N. Chakraborti, R. Jayakanth, S. Das, E.D. Çalişir, Ş. Erkoç, J. Phase Equilib. Diffus. 28, 140 (2007)
K. Nishidate, K. Sasaki, Y. Oikawa, M. Babu, M. Hasegawa, Surf. Sci. Nanotech. 3, 385 (2005)
K. Burke, J.P. Perdew, Y. Wang, in Electronic Density Functional Theory: Recent Progress and New Directions, edited by J.F. Dobson, G. Vignale, M.P. Das (Plenum, 1998)
J.P. Perdew, in Electronic Structure of Solids ’91, edited by P. Ziesche, H. Eschrig (Akademie Verlag, Berlin, 1991)
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jakson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 46, 6671 (1992)
J.P. Perdew, J.A. Chevary, S.H. Vosko, K.A. Jakson, M.R. Pederson, D.J. Singh, C. Fiolhais, Phys. Rev. B 48, 4978 (1993)
J.P. Perdew, K. Burke, Y. Wang, Phys. Rev. B 54, 16533 (1996)
J. Wang, J.G. Han, J. Chem. Phys. 123, 064306 (2005)
J.G. Han, F. Hagelberg, J. Mol. Struct. Theochem 549, 165 (2001)
P. Guo, Z.Y. Ren, F. Wang, J. Bian, J.G. Han, G.H. Wang, J. Chem. Phys. 121, 12265 (2004)
L.J. Guo, X. Liu, G.F. Zhaoa, Y.H. Luo, J. Chem. Phys. 126, 234704 (2007)
M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery Jr, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, A.G. Baboul, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98, Revision A.9 (Gaussian Inc., Pittsburgh PA, 1998)
L.G. Scanlon, D.M. Storch, J.H. Newton, G. Sandi, Energy Conservation Engineering Conference, IEEE-97, Proceedings of the 32nd Intersociety (1997), Vol. 1, pp. 87–92
R.G. Parr, W. Yang, Density-Functional Theory of Atoms and Molecules (Oxford Science Publications, New York, 1989), pp. 91–92
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Bandyopadhyay, D. Density functional study of the electronic structure and properties of lithium intercalated graphite. Eur. Phys. J. D 54, 643–655 (2009). https://doi.org/10.1140/epjd/e2009-00189-2
Received:
Revised:
Published:
Issue Date:
DOI: https://doi.org/10.1140/epjd/e2009-00189-2