Electronic structures and spectral properties of endohedral fullerenes
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[1] B. Alder,et al. THE GROUND STATE OF THE ELECTRON GAS BY A STOCHASTIC METHOD , 2010 .
[2] D. Murphy,et al. Superconductivity at 18 K in potassium-doped C60 , 1991, Nature.
[4] M. Krause,et al. Structure and stability of endohedral fullerene Sc3N@C80: A Raman, infrared, and theoretical analysis , 2001 .
[5] Andrew M. Krause,et al. Structural and Electronic Properties of Isomers of Sc2@C84(I, II, III): 13C NMR and IR/Raman Spectroscopic Studies , 2000 .
[6] C. Thomsen,et al. A Vibrational Spectroscopic Study of Endohedral Li@C60 Fullerenes* , 1997 .
[7] Overhauser,et al. Quantum oscillations from the cylindrical Fermi-surface sheet of potassium created by the charge-density wave. , 1992, Physical review. B, Condensed matter.
[8] Takeshi Akasaka,et al. Recent advances in the structural determination of endohedral metallofullerenes , 1998 .
[9] Hideyuki Funasaka,et al. 13C and 139La NMR Studies of La2@C80: First Evidence for Circular Motion of Metal Atoms in Endohedral Dimetallofullerenes , 1997 .
[10] Takeshi Akasaka,et al. Endohedral dimetallofullerenes Sc2@C84 and La2@C80. Are the metal atoms still inside the fullerence cages? , 1996 .
[11] A. M. Rao,et al. Vibrational mode frequencies in C70 , 1993 .
[12] T. Koopmans,et al. Über die Zuordnung von Wellenfunktionen und Eigenwerten zu den Einzelnen Elektronen Eines Atoms , 1934 .
[13] Marilyn M. Olmstead,et al. Isolation and Structural Characterization of the Endohedral Fullerene Sc3N@C78 , 2001 .
[14] G. Onida,et al. Vibrational spectrum of C60: a bond-charge model calculation (Erratum) , 1992 .
[15] S. Nagase,et al. Bonding features in endohedral metallofullerenes. Topological analysis of the electron density distribution , 1999 .
[16] S. Nagase,et al. Structural Determination of the La@C82 Isomer , 2001 .
[17] A. Bartl,et al. New metallofullerenes in the size gap of C70 to C82: From La2@C72 to Sc3N@C80 , 2001 .
[18] Yuji Kobayashi,et al. Materials science: C66 fullerene encaging a scandium dimer , 2000, Nature.
[19] R. O. Jones,et al. The density functional formalism, its applications and prospects , 1989 .
[20] S. H. Vosko,et al. Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis , 1980 .
[21] Takeshi Akasaka,et al. Endohedral Metallofullerenes : New Spherical Cage Molecules with Interesting Properties , 1996 .
[22] R. Tycko. Electronic properties and phase transitions of alkali fullerides: Investigations by nuclear magnetic resonance spectroscopy , 1993 .
[23] Zhu-de Xu,et al. Production, Isolation, and Electronic Properties of Missing Fullerenes: Ca@C72 and Ca@C74 , 1998 .
[24] Robert C. Haddon,et al. Electronic structure, conductivity and superconductivity of alkali metal doped (C60) , 1992 .
[25] R. Whetten,et al. Fullerene Isomerism: Isolation of C2v,-C78 and D3-C78 , 1991, Science.
[26] Sydney Leach,et al. Electronic spectra and transitions of the fullerene C60 , 1992 .
[27] A. Fisher,et al. Small-bandgap endohedral metallofullerenes in high yield and purity , 1999, Nature.
[28] S. Nagase,et al. Vibrational Spectroscopy of Endohedral Dimetallofullerene, La2@C80 , 2000 .
[29] M. Sakata,et al. A Scandium Carbide Endohedral Metallofullerene: (Sc2 C2 )@C84. , 2001, Angewandte Chemie.
[30] Seifert,et al. Construction of tight-binding-like potentials on the basis of density-functional theory: Application to carbon. , 1995, Physical review. B, Condensed matter.
[31] A. Becke. Density-functional thermochemistry. III. The role of exact exchange , 1993 .
[32] Takeshi Akasaka,et al. A theoretical study of C80 and La2@C80 , 1995 .
[33] J. Menéndez,et al. Isotope effects on the Raman spectrum of buckminsterfullerene, C60 , 2003 .
[34] Jerzy Cioslowski,et al. Electronic Structure Calculations on Fullerenes and Their Derivatives , 1995 .
[35] Dresselhaus,et al. Force-constant model for the vibrational modes in C60. , 1992, Physical review. B, Condensed matter.
[36] Adams,et al. First-principles quantum molecular-dynamics study of the vibrations of icosahedral C60. , 1991, Physical review. B, Condensed matter.
[37] Marilyn M. Olmstead,et al. Isolation and Crystallographic Characterization of ErSc2N@C80: an Endohedral Fullerene Which Crystallizes with Remarkable Internal Order , 2000 .
[38] Takeshi Akasaka,et al. Unconventional cage structures of endohedral metallofullerenes , 1999 .
[39] T. Sugai,et al. Spectroscopic and structural study of Y2C2 carbide encapsulating endohedral metallofullerene: (Y2C2)@C82 , 2003 .
[40] Burke,et al. Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.
[41] Hisanori Shinohara,et al. Structure of Endohedral Dimetallofullerene Sc{sub 2}{at}C{sub 84} , 1997 .
[42] F. Zerbetto,et al. The Raman activity of and : a computational semiempirical study , 1996 .
[43] J. Campanera,et al. Bonding within the Endohedral Fullerenes Sc3N@C78 and Sc3N@C80 as Determined by Density Functional Calculations and Reexamination of the Crystal Structure of {Sc3N@C78}·Co(OEP)}·1.5(C6H6)·0.3(CHCl3) , 2002 .
[44] A. Anderson,et al. The Raman effect , 1971 .
[45] Adams,et al. Isotopically resolved Raman spectra of C60. , 1994, Physical review letters.
[46] F. Matthias Bickelhaupt,et al. Chemistry with ADF , 2001, J. Comput. Chem..
[47] J. Rehr,et al. Theoretical approaches to x-ray absorption fine structure , 2000 .
[48] Sanguinetti,et al. Dynamical properties and related optical spectra of fullerenes: The bond-charge-model description. , 1994, Physical review. B, Condensed matter.
[49] A. Becke,et al. Density-functional exchange-energy approximation with correct asymptotic behavior. , 1988, Physical review. A, General physics.
[50] Adams,et al. Empirical bond polarizability model for fullerenes. , 1996, Physical review. B, Condensed matter.
[51] Hisanori Shinohara,et al. Determination of the cage structure of Sc@C82 by synchrotron powder diffraction , 1998 .
[52] Adams,et al. Polymerized C60 studied by first-principles molecular dynamics. , 1994, Physical review. B, Condensed matter.
[53] Zhu-de Xu,et al. Production and Isolation of Ca@C82 (I−IV) and Ca@C84 (I,II) Metallofullerenes , 1996 .
[54] P. Eklund,et al. Fullerene Polymers and Fullerene Polymer Composites , 2000 .
[55] M. Pederson,et al. First principles determination of the interatomic force-constant tensor of the fullerene molecule , 1993 .
[56] R. Smalley,et al. Ab initio theoretical predictions of C28, C28H4, C28F4, (Ti@C28)H4, and M@C28 (M=Mg, Al, Si, S, Ca, Sc, Ti, Ge, Zr, and Sn) , 1993 .
[57] A. Bartl,et al. Preparation, isolation and characterisation of Eu@C74: the first isolated europium endohedral fullerene , 1998 .
[58] M. Dresselhaus,et al. Raman Scattering in Fullerenes , 1996 .
[59] Hal J. Rosen,et al. Vibrational Raman and infrared spectra of chromatographically separated C60 and C70 fullerene clusters , 1991 .
[60] O. Boltalina,et al. Electron Affinity of Some Endohedral Lanthanide Fullerenes , 1997 .
[61] Adrian P. Sutton,et al. Electronic Structure of Materials , 1993 .
[62] Eugene D. Fleischmann,et al. Endohedral complexes: Atoms and ions inside the C60 cage , 1991 .
[63] R. Smalley,et al. Threshold photodetachment of cold C−60 , 1991 .
[64] Wang,et al. First-principles study of vibrational modes in icosahedral C60. , 1993, Physical review. B, Condensed matter.
[65] B. Chase,et al. Vibrational spectroscopy of fullerenes (C60 and C70). Temperature dependant studies , 1992 .
[66] M. Sakata,et al. Triangle Scandium Cluster Imprisoned in a Fullerene Cage , 1999 .
[67] M. Hulman,et al. Low-energy vibrations in Sc2@C84 and Tm@C82 metallofullerenes with different carbon cages , 2000 .
[68] M. Hulman,et al. Diatomic metal encapsulates in fullerene cages: A Raman and infrared analysis of C84 and Sc2@C84 with D2d symmetry , 1999 .
[69] Shigeru Nagase,et al. Theoretical study of endohedral metallofullerenes: Sc3−nLanN@C80 (n=0–3) , 2001, J. Comput. Chem..
[70] T. Uruga,et al. Electronic structure of Eu@C60 studied by XANES and UV–VIS absorption spectra , 2000 .
[71] L. B. Ebert. Science of fullerenes and carbon nanotubes , 1996 .
[72] K. Nakamoto,et al. Application of the Correlation Method to Vibrational Spectra of C60 and Other Fullerenes: Predicting the Number of IR- and Raman-Active Bands , 2000 .
[73] H. Shinohara,et al. Isolation and Characterization of Er@C60 , 2000 .
[74] M. Knupfer,et al. Monometallofullerene Tm@C82: proof of an encapsulated divalent Tm ion by high energy spectroscopy , 1997 .
[75] J. Heflin,et al. Enhanced Nonlinear Optical Response Of An Endohedral Metallofullerene Through Metal-to-cage Charge Transfer , 1997, QELS '97., Summaries of Papers Presented at the Quantum Electronics and Laser Science Conference.
[76] A. Oshiyama,et al. Cohesive mechanism and energy bands of solid C60. , 1991, Physical review letters.
[77] P. Hohenberg,et al. Inhomogeneous Electron Gas , 1964 .
[78] S. Nagase,et al. Recent progress in endohedral dimetallofullerenes , 1997 .
[79] M. Gross,et al. Isolation and Spectral Properties of Kr@C60, a Stable van der Waals Molecule , 1999 .
[80] W. Kohn,et al. Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .
[81] S. Eisebitt,et al. La@C60: A metallic endohedral fullerene , 2001 .
[82] M. S. de Vries,et al. Atoms in carbon cages: the structure and properties of endohedral fullerenes , 1993, Nature.
[83] J. Menéndez,et al. Isotope effect on the Raman spectrum of the pentagonal-pinch mode in C 60 , 1997 .
[84] S. Fujiki,et al. Dy@ C60: Evidence for endohedral structure and electron transfer , 2001 .
[85] David Feller,et al. Basis Set Selection for Molecular Calculations , 1986 .
[86] F. Zerbetto,et al. Low-lying electronic excited states of Buckminsterfullerene anions , 1992 .
[87] P. Fowler,et al. Molecular graphs, point groups, and fullerenes , 1992 .
[88] Shigeru Nagase,et al. Endofullerenes : a new family of carbon clusters , 2002 .
[89] Shigeru Nagase,et al. ISOLATION AND CHARACTERIZATION OF C80 , 1996 .
[90] S. Lebedkin,et al. A spectroscopic study of M@C82 metallofullerenes: Raman, far-infrared, and neutron scattering results , 1998 .
[91] E. Hajdu,et al. Materials science: A stable non-classical metallofullerene family , 2000, Nature.
[92] Parr,et al. Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.
[93] Stefano Baroni,et al. Vibrational and dielectric properties of C60 from density‐functional perturbation theory , 1994 .
[94] Lucas,et al. High-resolution electron-energy-loss spectroscopy of thin films of C60 on Si(100). , 1991, Physical review letters.
[95] Eiji Ōsawa,et al. Endohedral Metallofullerenes. Are the Isolated Pentagon Rule and Fullerene Structures Always Satisfied , 1997 .
[96] W. Heisenberg,et al. Zur Quantentheorie der Molekeln , 1924 .
[97] S. C. O'brien,et al. C60: Buckminsterfullerene , 1985, Nature.
[98] Harris. Simplified method for calculating the energy of weakly interacting fragments. , 1985, Physical review. B, Condensed matter.
[99] Isao Ikemoto,et al. NMR characterization of isomers of C78, C82 and C84 fullerenes , 1992, Nature.
[100] Wang,et al. Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.
[101] Shigeru Nagase,et al. Structures and electronic states of M@C82 (M=Sc, Y, La and lanthanides) , 1998 .