MOLECULAR ORBITAL TREATMENT OF SOME ENDOHEDRALLY DOPED C₆₀ SYSTEMS

REFERENCES

• Heath , J. R. , O'Brien , S. C. , Zhang , Q. , Liu , Y. , Curl , R. F. , Tittel , F. K. and Smalley , R. E. 1985 . Lanthanum Complexes of Spheroidal Carbon Shells . J. Am. Chem. Soc. , 107 : 7779 [CSA]
   Web of Science ®Google Scholar
• Cioslowski , J. 1995 . Electronic Structure Calculations on Fullerenes and Their Derivatives , New York : Oxford University Press .
   Google Scholar
• Nishibori , E. , Takata , M. , Sakata , M. , Taninaka , A. and Shinohara , H. 2001 . Pentagonal-Dodecahedral La2 Charge Density in [80-Ih] Fullerene: La2@C80 . Angew. Chem., Int. Ed , 40 : 2998 [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Kobayashi , S. , Mori , S. , Iida , S. , Ando , H. , Takenobu , T. , Taguchi , Y. , Fujiwara , A. , Taninaka , A. , Shinohara , H. and Iwasa , Y. 2003 . Conductivity and Field sEffect Transistors of La2@C80 with I h -symmetry . J. Am. Chem. Soc. , 125 : 8116 [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Shinohara , H. 2000 . Endohedral Metallofullerenes . Rep. Prog. Phys. , 63 : 843 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Jura , M. 1993 . The Fullerenes , Edited by: Kroto , H. W. and Walton , D. R. M. Cambridge : Cambridge University Press .
   Google Scholar
• Yanov , I. and Leszczynski , J. 2001 . The Molecular Structure and Electronic Spectrum of the C@C60 endohedral complex: An ab initio study . J. Mol. Graphs. and Modell. , 19 : 232 [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Ren , X. Y. , Liu , Z. Y. , Zhu , M. Q. and Zheng , K. L. 2004 . DFT Studies on Endohedral Fullerene C@C60: C Centers the C60 Cage . J. Mol. Struct. (Theochem) , 710 : 175 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• David , W. I. F. , Ibberson , R. M. , Matthewman , J. C. , Prassides , K. , Dennis , T. J. S. , Hare , P. J. , Kroto , H. W. , Taylor , R. and Walton , D. R. M. 1991 . Crystal Structure and Bonding of Ordered C60 . Nature , 353 : 147 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Häser , M. , Almlö , J. and Scuseria , G. E. 1991 . The Equilibrium Geometry of C60 as Predicted by Second-Order (MP2) Perturbation Theory . Chem. Phys. Lett. , 181 : 497 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Weidinger , A. , Waiblinger , M. , Pietzak , B. and Murphy , T. A. 1998 . Atomic Nitrogen in C60:N@C60 . Appl. Phys. A , 66 : 287 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Darzynkiewicz , R. B. and Scuseria , G. E. 1997 . Noble Gas Endohedral Complexes of C60: Buckminsterfullerene . J. Phys. Chem. A , 101 : 7141 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Pang , L. and Brisse , F. 1993 . Endohedral Energies and Translation of Fullerene-Noble Gas Clusters G@Cn (G = Helium, Neon, Argon, Krypton and Xenon; n = 60 and 70) . J. Phys. Chem. , 97 : 8562 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Son , M. S. and Sung , Y. K. 1995 . The atom-atom potential. Exohedral and Endohedral Complexation Energies of Complexes of X@C60 Between Fullerene and RareGas Atoms (X = He, Ne, Ar, Kr, and Xe) . Chem. Phys. Lett. , 245 : 113 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Lu , J. , Zhou , Y. , Zhang , S. , Zhang , X. and Zhao , X. 2001 . Structural and Electronic Properties of Endohedral and Exohedral Complexes of Silicon with C60 . Chem. Phys. Lett. , 343 : 39 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Guirado-López , R. 2002 . Stability and Electronic Properties of Si-Doped Carbon Fullerenes . Phys. Rev. B , 65 : 165421 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Green , W. H. Jr. , Gorun , S. M. , Fitzgerald , G. , Fowler , P. W. , Ceulemans , A. and Titeca , B. C. 1996 . Electronic Structures and Geometries of C60 Anions via Density Functional Calculations . J. Phys. Chem. , 100 : 14892 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Diener , M. D. and Alford , J. M. 1998 . Isolation and Properties of Small-Bandgap Fullerenes . Nature , 393 : 668 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Dunlap , B. I. , Brenner , D. W. , Mintmire , J. W. , Mowrey , R. C. and White , C. T. 1991 . Local Density Functional Electronic Structures of Three Stable Icosahedral Fullerenes . J. Phys. Chem. , 95 : 8737 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Wang , L. S. , Alford , J. M. , Chai , Y. , Diener , M. , Zhang , J. , McClure , S. M. , Guo , T. , Scuseria , G. E. and Smalley , R. E. 1993 . The Electronic Structure of Ca@C60 . Chem. Phys. Lett. , 207 : 354 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Lu , J. , Zhang , X. and Zhao , X. 1999 . Electronic Structures of Endohedral Ca@C60, Sc@C60 and Y@C60 . Solid State Commun. , 110 : 565 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Lu , J. , Zhang , X. and Zhao , X. 1999 . Electronic Structures of Endohedral Sr@C60, Ba@C60, Fe@C60 and Y@C60 . Mod. Phys. Lett. B , 13 : 97 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Lu , J. , Zhou , Y. , Zhang , X. and Zhao , X. 2002 . Density Functional Theory Studies of Beryllium-Doped Endohedral Fullerene Be@C60: on Center Displacement of Beryllium Inside the C60 Cage . Chem. Phys. Lett. , 352 : 8 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Lu , J. , Zhang , X. and Zhao , X. 2000 . Metal-Cage Hybridization in Endohedral La@C60, Y@C60 and Sc@C60 . Chem. Phys. Lett. , 332 : 51 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Ohtsuki , T. , Masumoto , K. , Ohno , K. , Maruyma , Y. , Kawazoe , Y. , Sueki , K. and Kikuchi , K. 1996 . Insertion of Be Atoms in C60 Fullerene Cages: Be@C60 . Phys. Rev. Lett. , 77 : 3522 [INFOTRIEVE] [CROSSREF] [CSA]
   PubMed Web of Science ®Google Scholar
• Saito , S. and Oshiyama , A. 1992 . Electronic Structure of Calcium-Doped C60 . Solid State Commun. , 83 : 107 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Chang , A. H. H. , Ermeler , W. C. and Pitzer , R. M. 1991 . The Ground and Excited States of C 60M and C60M+ (M = O, F, K, Ca, Mn, Cs, Ba, La, Eu, U) . J. Chem. Phys. , 94 : 5004 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Shinohara , H. , Sato , H. , Ohkohchi , M. , Ando , Y. , Kodama , T. , Shida , T. , Kato , T. and Saito , Y. 1992 . Encapsulation of a Scandium Trimer in C82 . Nature , 357 : 52 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Yannoni , C. S. , Hoinkis , M. , de Vries , M. S. , Bethune , D. S. , Salem , J. R. , Crowder , M. S. and Johnson , R. D. 1992 . Scandium Clusters in Fullerene Cages . Science , 256 : 1911 [CSA]
   Web of Science ®Google Scholar
• Suzuki , S. , Kawata , S. , Shiromaru , H. , Yamauchi , K. , Kikuchi , K. , Kato , T. and Achiba , Y. 1992 . Isomers and Carbon-13 Hyperfine Structures of Metal-Encapsulated Fullerenes M@C82 (M = Sc, Y, and La) . J. Phys. Chem. , 96 : 7159 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Weaver , J. H. , Chai , Y. , Kroll , G. H. , Jin , C. , Ohno , T. R. , Haufler , R. E. , Guo , T. , Alford , J. M. , Conceicao , J. , Chibante , L. P. F. , Jain , A. , Palmer , G. and Smalley , R. E. 1992 . XPS Probes of Carbon-Caged Metals . Chem. Phys. Lett. , 190 : 460 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Shinohara , H. , Sato , H. , Saito , Y. , Ohkohchi , M. and Ando , Y. 1992 . Mass Spectroscopic and ESR Characterization of Soluble Yttrium-Containing Metallofullerenes YC82 and Y2C82 . J. Phys. Chem. , 96 : 3571 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Hoinkis , M. , Yannoni , C. S. , Bethune , D. S. , Salem , J. R. , Johnson , R. D. , Crowder , M. S. and de , M. S. 1992 . Vries, Multiple species of La@C82 and Y@C82. Mass Spectroscopic and Solution EPRStudies . Chem. Phys. Lett. , 198 : 461 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Nagase , S. and Kobayashi , K. 1993 . Metallofullerenes MC82 (M = Sc, Y, and La). A Theoretical Study of the Electronic and Structural Aspects . Chem. Phys. Lett. , 214 : 57 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• McElvany , S. W. 1992 . Production of Endohedral Yttrium-Fullerene Cations by Direct Laser Vaporization . J. Phys. Chem. , 96 : 4935 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Diener , M. and Alford , J. M. 1998 . Isolation and Properties of Small-Bandgap Fullerenes . Nature , 393 : 668 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Wasterberg , B. and Rosen , A. 1991 . Electronic Structure of the C60 and the Alkali Atom Containing Compounds MC60, M = Li, Na, K, Rb, Cs and K2C60 . Physica Scripta , 44 : 276 [CSA]
   Web of Science ®Google Scholar
• Satpathy , S. , Antropov , V. P. , Andersen , O. K. , Jepsen , O. , Gunnarsson , O. and Liechtenstein , A. I. 1993 . Conduction-Band Structure of Alkali-Metal-Doped C60 . Phys. Rev. B , 46 : 1773 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Nagase , S. and Kobayashi , K. 1994 . Theoretical Study of the Lanthanide Fullerene CeC82. Comparison with ScC82, YC82, and LaC82 . Chem. Phys. Lett. , 228 : 106 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Jr , W. , Green , H. , Gorun , S. M. , Fitzgerald , G. , Fowler , P. W. , Ceulemans , A. and Titeca , B. C. 1996 . Electronic Structures and Geometries of C60 Anions via Density Functional Calculations . J. Phys. Chem. , 100 : 14892 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Boltalina , O. V. , Ioffe , I. N. , Sorokin , I. D. and Sidorov , L. N. 1997 . Electron Affinity of Some Endohedral Lanthanide Fullerenes . J. Phys. Chem. A , 101 : 9561 [CROSSREF] [CSA]
   Web of Science ®Google Scholar
• Herman , F. and Skillman , S. 1963 . Atomic Structure Calculations , Englewood Cliffs, New Jersey : Prentice-Hall .
   Google Scholar