NDLI: Density functional study of the electronic structure and properties of lithium intercalated graphite

Content Provider	Springer Nature Link
Author	Bandyopadhyay, D.
Copyright Year	2009
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.
Starting Page	643
Ending Page	655
Page Count	13
File Format	PDF
ISSN	14346060
Journal	The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics
Volume Number	54
Issue Number	3
e-ISSN	14346079
Language	English
Publisher	Springer-Verlag
Publisher Date	2009-06-30
Publisher Place	Berlin, Heidelberg
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	Solid State Physics and Spectroscopy Complexity Quantum Computing, Information and Physics Quantum Physics Nanotechnology Atoms, Molecules, Clusters and Plasmas
Content Type	Text
Resource Type	Article
Subject	Atomic and Molecular Physics, and Optics

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