Defect induced electronic structure of uranofullerene

Scientific Reports

Volumn 3, Issue , 2013, Pages

  Dai, Xing ^a   Cheng, Cheng ^b   Zhang, Wei ^b   Xin, Minsi ^a,d   Huai, Ping ^b   Zhang, Ruiqin ^c,d   Wang, Zhigang ^a  

^a JILIN UNIVERSITY   (China)

^b SHANGHAI INSTITUTE OF APPLIED PHYSICS   (China)

^c CITY UNIVERSITY OF HONG KONG   (Hong Kong)

^d BEIJING COMPUTATIONAL SCIENCE RESEARCH CENTER   (China)

Author keywords

[No Author keywords available]

Indexed keywords

FULLERENE DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; ELECTRON;

ELECTRONS; FULLERENES; MODELS, MOLECULAR; MOLECULAR STRUCTURE;

EID: 84874613040     PISSN: None     EISSN: 20452322     Source Type: Journal    
DOI: 10.1038/srep01341     Document Type: Article

References (54)

1. Shinohara, H. Endohedral metallofullerenes. Rep. Prog. Phys. 63, 843-892 (2000)
2. Endofullerenes: A New Family of Carbon Cluster. (Eds: Akasaka, T., Nagase, S. ), Kluwer Academic Publishers, 2002
3. Fan, M., Lin, Z. &Yang, S. Closed-shell electronic requirements for small fullerene cage structures. J. Mol. Struc. (THEOCHEM). 337, 231-240 (1995)
4. Fowler, P. W. & Zerbetto, F. Charging and equilibration of fullerene isomers. Chem. Phys. Lett. 243, 36-41 (1995)
5. Kato, H., Taninaka, A., Sugai, T. & Shinohara, H. Structure of a Missing-Caged Metallofullerene: La2@C72. J. Am. Chem. Soc. 125, 7782-7783 (2003)
6. Shimotani, H. et al. Quantum Chemical Study on the Configuration of Encapsulated Metallons and the Molecular Vibration Modes in Endohedral Dimetallofullerene La2@C80. J. Am. Chem. Soc. 126, 364-369 (2004) (Pubitemid 38090376)
7. Akasaka, T. et al. 13C and 139La NMR Studies of La2@C80: First Evidence for Circular Motion of Metal Atoms in Endohedral Dimetallofullerenes. Angew. Chem. Int. Ed. 36, 1643-1645 (1997)
8. Wang, C. R. et al. Materials science: C66 fullerene encaging a scandium dimmer. Nature 408, 426-427 (2000)
9. Shi, Z. Q., Wu, X., Wang, C. R., Lu, X. & Shinohara, H. Isolation and Characterization of Sc2C2@C68: A Metal-Carbide Endofullerene with a Non-IPR Carbon Cage. Angew. Chem. Int. Ed. 45, 2107-2111 (2006) (Pubitemid 44105189)
10. Stevenson, S. et al. Materials science: A stable non-classical metallofullerene family. Nature 408, 427-428 (2000)
11. Olmstead, M. M. et al. Isolation and Structural Characterization of the Endohedral Fullerene Sc3N@C78. Angew. Chem. Int. Ed. 40, 1223-1225 (2001) (Pubitemid 32294366)
12. Stevenson, S. et al. Small-bandgap endohedral metallofullerenes in high yield and purity. Nature 401, 55-57 (1999)
13. Campanera, J. M., Bo, C. & Poblet, J. M. General Rule for the Stabilization of Fullerene Cages Encapsulating Trimetallic Nitride Templates. Angew. Chem. Int. Ed. 44, 7230-7233 (2005) (Pubitemid 41641738)
14. Cao, B. et al. EELS and 13C NMR Characterization of Pure Ti2@C80 Metallofullerene. J. Am. Chem. Soc. 123, 9679-9680 (2001)
15. Popov, A. A. & Dunsch, L. Structure, Stability, and Cluster-Cage Interactions in Nitride Clusterfullerenes M3N@C2n (M 5 Sc, Y; 2n 5 68-98): a Density Functional Theory Study. J. Am. Chem. Soc. 129, 11835-11849 (2007) (Pubitemid 47479932)
16. Valencia, R., Rodríguez-Fortea, A. & Poblet, J. M. Chem. Commun. 4161-4163 (2007)
17. Suzuki, T. et al. Electrochemical properties of fullereneolanthanides. Tetrahedron 52, 4973-4982 (1996)
18. Xin, M. S. et al. Characteristic Vibrational Modes and Electronic Structures of Carbon Nanotubes Containing Defects. J. Phys. Chem. C 116, 292-297 (2012)
19. Boukhvalov, D. W. & Katsnelsona, M. I. Defect-include ferromagnetism in fullerenes. Eur. Phys. J. B 68, 529-535 (2009)
20. Meyer, J. C. et al. Direct Imaging of Lattice Atoms and Topological Defects in Graphene Membranes. Nano Letters 8, 3582-3586 (2008)
21. Kang, S., Huynh, T. & Zhou, R. Non-destructive Inhibition of Metallofullerenol Gd@C82(OH)22 onWWdomain: Implication on Signal Transduction Pathway. Sci. Rep. 2, 957 (2012)
22. Shultz, M. D. et al. Encapsulation of a Radiolabeled Cluster Inside a Fullerene Cage, 177LuxLu(32x)N@C80: An Interleukin-13-Conjugated Radiolabeled Metallofullerene Platform. J. Am. Chem. Soc. 132, 4980-4981 (2010)
23. Guo, T. et al. Uranium Stabilization of C28: A Tetravalent Fullerene. Science 257, 1661-1664 (1992)
24. Diener, M. D., Smith, C. A. & Kirk Veirs, D. Anaerobic Preparation and Solvent-Free Separation of Uranium Endohedral Metallofullerenes. Chem. Mater. 9, 1773-1777 (1997) (Pubitemid 127489249)
25. Akiyama, K. et al. Isolation and Characterization of Light Actinide Metallofullerenes. J. Am. Chem. Soc. 123, 181-182 (2001) (Pubitemid 32052979)
26. Liu, X. et al. Theoretical Study on the Ground State Structure of Uranofullerene U@C82. J. Phys. Chem. A 116, 11651-116575 (2012)
27. Gorokhov, L. N., Emelyanov, A. M. & Khodeev, Y. S. Mass-spectroscopic investigation of stability of gaseous U2O2 and U2. High Temp. 12, 1156-1158 (1974)
28. Gagliardi, L. & Roos, B. Quantum chemical calculations show that the uranium molecule U2 has a quintuple bond. Nature 433, 848-851 (2005) (Pubitemid 40326210)
29. Infante, I., Gagliardi, L. & Scuseria, G. E. Is Fullerene C60 Enough to Host a Multiply Bonded Dimetal? J. Am. Chem. Soc. 130, 7459-7465 (2008) (Pubitemid 351813240)
30. Wu, X. & Lu, X. Dimetalloendofullerene U2@C60 Has a U-U Multiple Bond Consisting of Sixfold One-Electron-Two-Center Bonds. J. Am. Chem. Soc. 129, 2171-2177 (2007)
31. Kutepov, A. L. The effect of exact calculation of exchange interaction upon calculated electronic structure of actinides. J. Alloys. Compd. 444/445, 174-176 (2007) (Pubitemid 47302687)
32. Ingram, K. I. M., Tassell, M. J., Gaunt, A. J. & Kaltsoyannis, N. Covalency in the f element-chalcogen bond. Computational studies of M[N(EPR2)(2)](3) (M 5 La, Ce, Pr, Pm, Eu, U, Np, Pu, Am, Cm; E5O, S, Se, Te; R5H, Pr-I Ph). Inorg. Chem. 47, 7824-7833 (2008)
33. Wahlin, P. et al. An Investigation of the Accuracy of Different DFT Fuctionals on the Water Exchange Reaction in Hydrated Uranyl(VI) in the Ground State and the First Excited State. J. Chem. Theory. Comput. 4, 569-577 (2008)
34. Lyon, J. T., Hu, H. S., Andrews, L. & Li, J. Formation of unprecedented actinide;carbon triple bonds in uranium methylidyne molecules. Proc. Natl. Acad. Sci. USA. 104, 18919-18924 (2007)
35. Pyykkö, P. Relativistic effects in structural chemistry. Chem. Rev. 88, 563-594 (1988)
36. Dolg, M. Relativistic effective core potentials. Theor. Comput. Chem. 11, 793-862 (2002)
37. Iché-Tarrat, N. & Marsden, C. J. Examining the Performance of DFT Methods in Uranium Chemistry: Does Core Size Matter for a Pseudopotential? J. Phys. Chem. A 112, 7632-7642 (2008)
38. Odoh, S. O. & Schreckenbach, G. Performance of Relativistic Effective Core Potentials in DFT Calculations on Actinide Compounds. J. Phys. Chem. A 114, 1957-1963 (2010)
39. Yanasigava, S., Tsuneda, T. & Hirao, K. An investigation of density functionals: The first-row transition metal dimmer calculations. J. Chem. Phys. 112, 545-553 (2000)
40. Barden, C. J., Rienstra-Kiracofe, J. C. & Schaefer, H. F. Homonuclear 3d transition-metal diatomics:Asystematic density functional theory study. J. Chem. Phys. 113, 690-700 (2000)
41. Gutsev, G. L., Charles, W. & Bauschlicher, J. Chemical Bonding, Electron Affinity, and Ionization Energies of the Homonuclear 3d Metal Dimers. J. Phys. Chem. A 107, 4755-4767 (2003)
42. Perdew, J. P. Density-functional approximation for the correlation-energy of the inhomogenous electron gas. Phys. Rev. B 33, 8822-8824 (1986)
43. Ernzerhof, M. & Scuseria, G. E. Assessment of the Perdew-Burke-Ernzerhof exchange-correlation functional. J. Chem. Phys. 110, 5029-5036 (1999) (Pubitemid 129615784)
44. Adamo, C. & Barone, V. Toward reliable density functional methods without adjustable parameters: The PBE0 model. J. Chem. Phys. 110, 6158-6170 (1999)
45. Binkley, J. S., Pople, J. A. &Hehre, W. J. Self-consistentmolecular orbital methods. Small split-valence basis sets for first-row elements. J. Am. Chem. Soc. 102, 939-947 (1980)
46. Wilson, M. S. & Ichikawa, S. Comparison between the geometric and harmonic mean electronegativity equilibration techniques. J. Phys. Chem. 93, 3087-3089 (1989)
47. Huzinaga, S., Sakai, Y., Miyoshi, E. & Narita, S. Extended Mulliken electron population analysis. J. Chem. Phys. 93, 3319-3325 (1990)
48. Jakalian, A., Bush, B. L., Jack, D. B. & Bayly, C. I. Fast, efficient generation of highquality atomic charges. AM1-BCC model: I. Method. J. Comput. Chem. 2, 132-146 (2000)
49. Cong, Y., Yang, Z. Z., Wang, C. S., Liu, X. C. & Bao, X. H. Investigation of the regio-and stereoselectivity of Diels-Alder reactions by newly developed ABEEM sp model on the basis of local HSAB principle and maximum hardness principle. Chem. Phys. Lett. 357, 59-64 (2002)
50. Yerushalmi, R., Scherz, A. & Baldridge, K. K. Direct Experimental Evaluation of Charge Scheme Performance by a Molecular Charge-Meter. J. Am. Chem. Soc. 126, 5897-5905 (2004) (Pubitemid 38621428)
51. Jin, H. X. et al. Single Samarium Atoms in Large Fullerene Cages. Characterization of Two Isomers of Sm@C92 and Four Isomers of Sm@C94 with the X-ray Crystallographic Identification of Sm@C1(42)-C92, Sm@Cs(24)-C92, and Sm@ C3v(134)-C94. J. Am. Chem. Soc. 134, 10933-10941 (2012)
52. Cao, X., Dolg, M. & Stoll, H. Valence basis sets for relativistic energy-consistent small-core actinide pseudopotentials. J. Chem. Phys. 118, 487-496 (2003)
53. Kuechle, W., Dolg, M., Stoll, H. &Preuss, H. Energy-adjusted pseudopotentials for the actinides. Parameter sets and test calculations for thorium and thorium monoxide. J. Chem. Phys. 100, 7535-7542 (1994)
54. Frisch, M. J. et al. Gaussian 09, revision A. 01 Gaussian, Inc., Wallingford CT, 2009. See the supplementary information for full reference.