Abstract.
Fifteen C36 isomers were examined to determine the influence that the quality of basis sets has on the geometry parameters, the relative stability and HOMO–LUMO energy gaps of fullerene isomers calculated with density functional theory. It is worthwhile to note that the geometry parameters of all C36 isomers are insensitive to basis sets. On the other hand, one set of d-type polarization functions plays an important role in evaluating relative stability and HOMO–LUMO energy gaps, while diffuse functions are not effective. To obtain reliable energies, at least a double-zeta plus polarization basis set is required, and a triple-zeta plus polarization basis set is suggested to lead to accurate energies at a reasonable computational cost.
Article PDF
Similar content being viewed by others
Avoid common mistakes on your manuscript.
References
Kroto HW, Heath JR, O’Brien SC, Curl RF, Smalley RE (1985) Nature 318:162
Krätschmer W, Lamb LD, Fostiropoulos K, Huffman DR (1990) Nature 347:354
Diederich F, Whetten RL, Thilgen C, Ettl R, Chao I, Alvarez MM (1991) Science 254:1768
Diederich F, Ettl R, Rubin Y, Whetten RL, Beck R, Alvarez M, Anz S, Sensharma D, Wudl F, Khemani KC, Koch A (1991) Science 252:548
Kikuchi K, Nakahara N, Wakabayashi T, Suzuki S, Shiromaru H, Miyake Y, Saito K, Ikemoto I, Kainosho M, Achiba Y (1992) Nature 357:142
Hennrich FH, Michel RH, Fischer A, Richard-Schneider S, Gilb S, Kappes MM, Fuchs D, Bürk M, Kobayashi K, Nasage S (1996) Angew Chem Int Ed 35:1732
Thilgen C, Herrmann A, Diederich F (1997) Angew Chem Int Ed 36:2268
Balch AL, Olmstead MM (1998) Chem Rev 98:2123
Guo T, Diener MD, Chai Y, Alford MJ, Haufler RE, McCluree SM, Ohno T, Weaver JH, Scuseria GE, Smalley RE (1992) Science 257:1661
Piskoti C, Yarger J, Zettl A (1998) Nature 393:771
Koshio A, Inakuma M, Sugai T, Shinohara H (2000) J Am Chem Soc 122:398
Sun G, Kertesz M (2000) J Phys Chem A 104:7398
Azamar-Barrios JA, John T, Dennis S, Sadhukan S, Shinohara H, Scuseria GE, Pénicaud A (2001) J Phys Chem A 105:4627
Burda C, Samia ACS, Hathcock DJ, Huang H, Yang S (2002) J Am Chem Soc 124:12400
Nishikawa T, Kinoshita T, Nanbu S, Aoyagi M (1999) J Mol Struct(Theochem) 461:453
Crassous J, Rivera J, Fender NS, Shu L, Echegoyen L, Thilgen C, Herrmann A, Diederich F (1999) Angew Chem Int Ed 38:1613
Heine T, Zerbetto F, Seifert G Fowler PW (2000) J Phys Chem A 104:3865
Sun G, Kertesz M (2001) J Phys Chem A 105:5468
Slanina Z, Zhao X, Uhlík F, Lee S (2003) J Mol Struct(Theochem) 630:205
Sun G (2003) Chem Phys Lett 367:26
Fowler PW, Heine T, Zerbetto F (2000) J Phys Chem A 104:9625
Varganov SA, Avramov PV, Ovchinnikov SG, Gordon MS (2002) Chem Phys Lett 362:380
Slanina Z, Uhlík F, Zhao X, Õsawa E (2000) J Chem Phys 113:4933
Slanina Z, Zhao X, Õsawa E (1998) Chem Phys Lett 290:311
Diener MD, Alford JM (1998) Nature 393:668
Moran D, Stahl F, Bettinger HF, Schaefer III HF, Schleyer PvR (2003) J Am Chem Soc 125:6746
Yang SH, Pettiette CL, Conceicao J, Cheshnovsky O, Smalley RE (1987) Chem Phys Lett 139:233
Handschuh H, Ganteför G, Kessler B, Bechthold PS, Eberhardt W (1995) Phys Rev Lett 74:1095
Becke AD (1988) Phys Rev A 88:3098
Perdew JP, Wang Y (1992) Phys Rev B 45:13244
Hehre WJ, Random L, Schleyer PvR, Pople JA (1986) Ab initio molecular orbital theory. Wiley, New York
Dunning Jr TH (1989) J Chem Phys 90:1007
Gaussian 98, Revision A.6, Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA Jr, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson B, Chen W, Wong MW, Andres JL, Gonzalez C, Head-Gordon M, Replogle ES, Pople JA (1998) Gaussian, Inc., Pittsburgh
Slanina Z, Zhao X, Lee S-L, Õsawa E (2000) Scripta Mater 43:733
Zhao X, Slanina Z, Goto H (2004) J Phys Chem A 108:4479
Slanina Z, Ishimura K, Kobayashi K, Nagase S (2004) Chem Phys Lett 384:114
Author information
Authors and Affiliations
Corresponding author
Rights and permissions
About this article
Cite this article
Kim, K., Han, YK. & Jung, J. Basis set effects on relative energies and HOMO–LUMO energy gaps of fullerene C36. Theor Chem Acc 113, 233–237 (2005). https://doi.org/10.1007/s00214-005-0630-7
Received:
Accepted:
Published:
Issue Date:
DOI: https://doi.org/10.1007/s00214-005-0630-7