A theoretical investigation of the interaction between H, Li, Na, K, and fullerenes
Vicente Espinoza
International Journal of Quantum Chemistry, 2005
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Electrostatic guidelines and molecular tailoring for density functional investigation of structures and energetics of (Li)[sub n] clusters
Shridhar Gadre
The Journal of Chemical Physics, 2008
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Electro-Optical Properties and Structural Stability Perspectives of M3N and M2C2 (M = Sc, La) Clusters Encapsulated in B80 Fullerene: A Density Functional Theory Study
Abdolhadi Farrokhnia
Journal of Electronic Materials, 2017
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Li12C60: A lithium clusters intercalated fulleride
Daniele Pontiroli
Chemical Physics Letters, 2014
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Fullerenic Systems for Nanoscience : Computational Screening Illustrated on X@C74 Metallofullerenes
Shyi-Long Lee
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Computed structure and energetics of La@C60
Shyi-Long Lee
International Journal of Quantum Chemistry, 2005
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The interaction of hydrogen with Li-coated C70 fullerene: A DFT study
maryam anafcheh
International Journal of Hydrogen Energy, 2018
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Effect of encapsulated atoms on the electronic structure of the fullerene cage: A case study onLa2@C78andTi2C2@C78via ultraviolet photoelectron spectroscopy
Minoru Otani
Physical Review B, 2007
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NMR and high-resolution x-ray diffraction evidence for an alkali-metal fulleride with large interstitial clusters: Li12C60
Roberto Renzi, Luigi Cristofolini
Physical Review B, 1999
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Li-doped fullerene structures: a molecular modelling study
Dan Nicolau
Nanotechnology, 2005
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A density functional study of hydrogen storage in Li decorated C20 fullerene
Rakesh Sahoo
INTERNATIONAL CONFERENCE ON MULTIFUNCTIONAL MATERIALS (ICMM-2019)
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First-Principle Calculations of Large Fullerenes
Patrizia Calaminici
Journal of Chemical Theory and Computation, 2009
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The Effect of Superalkali M3O (M = Li, Na and K) on Structure, Electrical and Nonlinear Optical Properties of C20 Fullerene Nanocluster
Hamid Reza Shamlouei
Journal of Inorganic and Organometallic Polymers and Materials, 2017
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Electronic Structure of Small Fullerenes: Evidence for the High Stability of C32
Wolfgang Eberhardt
Physical Review Letters, 1998
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Extensive first-principles molecular dynamics study on Li encapsulation into C60 and its experimental confirmation
Fuminori Misaizu
Nanoscale, 2018
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Vibrational properties and phase transitions in Lithium doped fullerides
Luigi Cristofolini
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Theoretical study of the binding of Na clusters encapsulated in the C240 fullerene
Angel Rubio
Physical Review B, 1996
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Computational insights into the Multi-Diels-Alder reactions of neutral C60 and its Li+ encapsulated analogue: A DFT study
SOUMADIP BANERJEE
2021
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An endohedral redox system in a fullerene cage: the Ce based mixed-metal cluster fullerene Lu2CeN@C80
Alexey Popov
Physical chemistry chemical physics : PCCP, 2010
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Pressure induced manifold enhancement of Li-kinetics in FCC fullerene
Abhishek Singh
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Density functional theory study of some structural and energetic properties of small lithium clusters
Henry Chermette
The Journal of Chemical Physics, 1996
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Systematicab initioconfiguration-interaction study of alkali-metal clusters: Relation between electronic structure and geometry of small Li clusters
Ihsan Boustani
Physical review, 1987
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Encapsulation of lawrencium into C60 fullerene: Lr@C60 versus Li@C60
Dr. Sarvesh K. Pandey
Materials Chemistry and Physics, 2016
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Metal-coated fullerenes: electronic, geometrical and vibrational properties of C60M62 (M=Ti and V)
Efthimios Kaxiras
Chemical Physics Letters, 1999
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DFT computations of the lattice constant, stable atomic structure and the ground state energy per atom of fullerenes (C60)
HARUNA ISAH
Science World Journal, 2018
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Density functional studies of Li N and Li N + (N = 2-30) clusters: Structure, binding and charge distribution
Seema Gautam
International Journal of Quantum Chemistry, 2011
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Reactivity Indexes and Structure of Fullerenes
Gregorio Guzmán
Fullerenes and Relative Materials - Properties and Applications, 2018
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Theoretical Study of Addition Reactions of L4M(M = Rh, Ir) and L2M(M = Pd, Pt) to Li(+)@C60
AKHILESH SHARMA
The journal of physical chemistry. A, 2017
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Electronic structure of undoped and doped fullerenes
M. Merkel
Synthetic Metals, 1993
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The effect of complementary units on the stability of higher fullerenes C 84
Viorel Chihaia
JOURNAL OF OPTOELECTRONICS AND ADVANCED MATERIALS, 2010
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First-principles study of hydrogen storage on Li12C60
Manuel Marquez
Journal of the American Chemical Society, 2006
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B80 Fullerene: An Ab Initio Prediction of Geometry, Stability, and Electronic Structure
Boris Yakobson
Physical Review Letters, 2007
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Theoretical studies on the interaction of some endohedral fullerenes {[X@C60]− (X=F−, Cl−, Br−) or [M@C60] (M=Li, Na, K)} with [Al(H2O)6]3+ and [Mg(H2O)6]2+ cations
Mehdi Bayat
Computational and Theoretical Chemistry, 2014
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Structure, electrical and nonlinear optical properties of \hbox {M@C}_{20}$$M@C20 (M = Li, Na, K, Be, Mg and Ca) nanoclusters
Hamid Reza Shamlouei
Bulletin of Materials Science
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Electronic interactions in fullerene spheres
M. Vozmediano
Physical Review B, 1993
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