Abstract
Since their discovery endohedral fullerenes have been extensively investigated because of their novel structure and properties. Electrical properties have been of major interest owing to a variety of possible applications ranging from qubits for quantum computation to organic photovoltaic devices. Our interest in this connection lies in the theoretical determination of the linear and nonlinear optical properties, i.e. the (hyper)polarizabilities, of these materials. For that purpose we have chosen initially to study the prototypical metal endohedral fullerene, Li@C\(_{60}\), and its cation \([\)Li@C\(_{60}]^+\).
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
References
Shinohara, H.: Rep. Prog. Phys. 63, 843 (2000)
Delany, P., Greer, J.C.: Appl. Phys. Lett. 84, 431 (2004)
Ross, R.B., Cardona, C.M., Guldi, D.M., Sankaranarayanan, S.G., Reese, M.O.: Kopidakis, N., Peet, J., Walker, B., Bazan, G.C., Van Keuren, E., Holloway, B.C., Drees, M. Nat. Mater. 8, 208 (2009)
Whitehouse, D.B., Buckingham, A.D.: Chem. Phys. Lett. 207, 332 (1993)
Campbell, E.E.B., Fanti, M., Hertel, I.V., Mitzner, R.: Zerbetto. F. Chem. Phys. Lett. 28(8), 131 (1998)
Campbell, E.E.B., Couris, S., Fanti, M., Koudoumas, E., Krawez, N., Zerbetto, F.: Adv. Mater. 11, 405 (1999)
Yaghobi, M., Rafie, R., Koohi, A.: J. Mol. Struct. Theochem. 905, 48 (2009)
Yaghobi, M., Koohi, A.: Mol. Phys. 108, 119 (2010)
Liu, J., Iwata, S., Gu, B.: J. Phys. Condes. Matter. 6, L253 (1994)
Tang, C.M., Zhu, W.H., Deng, K.M.: J. Molec. Struct. Theochem. 894, 112 (2009)
Tang, C.M., Fu, S.Y., Deng, K.M., Yuan, Y.B., Tan, W.S., Huang, D.C., Wang, X.: J. Mol. Struct. (Theochem) 867, 111 (2008)
Torrens, F.: J. Phys. Org. Chem. 15, 742 (2002)
Torrens, F.: Nanotechnology 13, 433 (2002)
Yan, H., Yu, S., Wang, X., He, Y., Huang, W., Yang, M.: Chem. Phys. Lett. 456, 223 (2008)
He, J., Wu, K., Sa, R., Li, Q., Wei, Y.: Chem. Phys. Lett 475, 73 (2009)
Pederson, M.R., Baruah, T., Allen, P.B., Schmidt, C.: J. Chem. Theory Comput. 1, 590 (2005)
Kurtz, H.A., Stewart, J.J.P., Dieter, K.M.: J. Comput. Chem. 11, 82 (1990)
Davia, P.J., Rabinowitz, P.: Numerical Integration, p. 166. Blaisdell, London (1967)
Gaussian 03, Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Montgomery, J.A., Vreven, T.Jr., Kudin, K.N., Burant, J.C., Millam, J.M., Iyengar, S.S., Tomasi, J., Barone, V., Mennucci, B., Cossi, M., Scalmani, G., Rega, N., Petersson, G.A., Nakatsuji, H., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Klene, M., Li, X., Knox, J.E., Hratchian, H.P., Cross, J.B., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R.E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Ayala, P.Y., Morokuma, K., Voth, G.A., Salvador, P., Dannenberg, J.J., Zakrzewski, V.G., Dapprich, S., Daniels, A.D., Strain, M.C., Farkas, O., Malick, D.K., Rabuck, A.D., Raghavachari, K., Foresman, J.B., Ortiz, J.V., Cui, Q., Baboul, A.G., Clifford, S., Cioslowski, J., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Peng, C.Y., Nanayakkara, A., Challacombe, M., Gill, P. M.W., Johnson, B., Chen, W., Wong, M.W., Gonzalez, C., and Pople, J.A.: Gaussian, Inc., Pittsburgh, PA (2003)
Gaussian 09, Revision A.02, Frisch, M.J., Trucks, G.W., Schlegel, H.B., Scuseria, G.E., Robb, M.A., Cheeseman, J.R., Scalmani G., Barone, V., Mennucci, B., Petersson, G.A., Nakatsuji, H., Caricato, M., Li, X., Hratchian, H. P., Izmaylov, A.F., Bloino, J., Zheng, G., Sonnenberg, J. L., Hada, M., Ehara, M., Toyota, K., Fukuda, R., Hasegawa, J., Ishida, M., Nakajima, T., Honda, Y., Kitao, O., Nakai, H., Vreven, T., Montgomery, J.A., Peralta, J.E. Jr., Ogliaro, F., Bearpark, M., Heyd, J.J., Brothers, E., Kudin, K.N., Staroverov, V.N., Kobayashi, R., Normand, J., Raghavachari, K., Rendell, A., Burant, J.C., Iyengar, S.S., Tomasi, J., Cossi, M., Rega, N., Millam, J.M., Klene, M., Knox, J.E., Cross, J.B., Bakken, V., Adamo, C., Jaramillo, J., Gomperts, R., Stratmann, R. E., Yazyev, O., Austin, A.J., Cammi, R., Pomelli, C., Ochterski, J.W., Martin, R.L., Morokuma, K., Zakrzewski, V.G., Voth, G.A., Salvador, P., Dannenberg, J.J., Dapprich, S., Daniels, A.D., Farkas, O., Foresman, J.B., Ortiz, J.V., Cioslowski, J., and Fox, D.J.: Gaussian, Inc., Wallingford, CT (2009)
Jansik, B., Sałek, P., Jonsson, D., Vahtras, O., Ågren, H.: J. Chem. Phys. 122, 054107 (2005)
Dalton, a molecular electronic structure program. Release 2.0, see http://www.kjemi.uio.no/software/dalton/dalton.html (2005)
Rinkevicius, Z., Jha, P.C., Oprea, C.I., Vahtras, O., Ã…gren, H.: J. Chem. Phys. 127, 114101 (2007)
Jha, P.C., Rinkevicius, Z., Ã…gren, H.: ChemPhysChem. 10, 817 (2009)
Christiansen, O.: Phys. Chem. Chem. Phys. 9, 2942 (2007)
Hansen, M.B., Christiansen, O., Hättig, C.: J. Chem. Phys. 131, 154101 (2009)
Bishop, D.M., Hasan, M., Kirtman, B.: J. Chem. Phys. 103, 4157 (1995)
Luis, J.M., Duran, M., Andrés, J.L., Champagne, B., Kirtman, B.J.: Chem. Phys. 111, 875 (1999)
Bishop, D.M., Dalskov, E.K.: J. Chem. Phys. 104, 1004 (1996)
Quinet, O., Champagne, B.: J. Chem. Phys. 109, 10594 (1998)
Luis, J.M., Duran, M., Kirtman, B.: J. Chem. Phys. 115, 4473 (2001)
Bishop, D., Kirtman, B.: J. Chem. Phys. 95, 2646 (1991)
Bishop, D., Kirtman, B.: J. Chem. Phys. 97, 5255 (1992)
Bishop, D., Luis, J.M., Kirtman, B.: J. Chem. Phys. 108, 10013 (1998)
Luis, J.M., MartÃ, J., Duran, M., Andrés, J.L., Kirtman, B.: J. Chem. Phys. 108, 4123 (1998)
Kirtman, B., Luis, J.M., Bishop, D.M.: J. Chem. Phys. 108, 10008 (1998)
Zhang, M., Harding, L.B., Gray, S.K., Rice, S.A.: J. Phys. Chem. A 112, 5478 (2008)
Hernández-Rojas, J., Bretón, J.: Gomez Lllorente, J. M. Chem. Phys. Lett. 235, 160 (1995)
Hernández-Rojas, J.: Bretón, Gomez Lllorente, J. M. Chem. Phys. Lett. 243, 587 (1995)
Li, Y.S., Tománek, D.: Chem. Phys. Lett. 221, 453 (1994)
Fowler, P.W., Madden, P.A.: Phys. Rev B 30, 6131 (1984)
Luis, J.M., Reis, H., Papadopoulos, M.G., Kirtman, B.: J. Chem. Phys. 131, 034116 (2009)
Luis, J.M., Champagne, B., Kirtman, B.: Int. J. Quant. Chem. 80, 471 (2000)
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
Copyright information
© 2012 Springer-Verlag Berlin Heidelberg
About this chapter
Cite this chapter
Loboda, O. (2012). Endohedral Metallofullerenes. In: Quantum-chemical studies on Porphyrins, Fullerenes and Carbon Nanostructures. Carbon Nanostructures. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-31845-0_4
Download citation
DOI: https://doi.org/10.1007/978-3-642-31845-0_4
Published:
Publisher Name: Springer, Berlin, Heidelberg
Print ISBN: 978-3-642-31844-3
Online ISBN: 978-3-642-31845-0
eBook Packages: Chemistry and Materials ScienceChemistry and Material Science (R0)