메뉴 건너뛰기




Volumn 12, Issue 2, 2010, Pages 429-438

Structures, stabilities, aromaticity, and electronic properties of C 66 fullerene isomers, anions (C662-, C 66 4-, C66 6-), and metallofullerenes (Sc2@C66)

Author keywords

Aromaticity; Charging; Doping; Fullerene; Metallofullerene; Nanostructures; Relative stability

Indexed keywords

AROMATIZATION; CHARGING (FURNACE); DOPING (ADDITIVES); ELECTRONIC PROPERTIES; FULLERENES; NANOSTRUCTURES; SCANDIUM;

EID: 77956729429     PISSN: 13880764     EISSN: 1572896X     Source Type: Journal    
DOI: 10.1007/s11051-009-9651-9     Document Type: Article
Times cited : (11)

References (45)
  • 1
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. The role of exact exchange
    • doi: 10.1063/1.464913
    • Becke AD (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648-5652. doi: 10.1063/1.464913
    • (1993) J Chem Phys , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 2
    • 0035309319 scopus 로고    scopus 로고
    • A new parametrization of exchange-correlation generalized gradient approximation functionals
    • DOI 10.1063/1.1347371
    • Boese AD, Handy NC (2001) A new parametrization of exchange-correlation generalized gradient approximation functional. J Chem Phys 114:5497-5503. doi:10.1063/1.1347371 (Pubitemid 32404351)
    • (2001) Journal of Chemical Physics , vol.114 , Issue.13 , pp. 5497-5503
    • Boese, A.D.1    Handy, N.C.2
  • 3
    • 0031380633 scopus 로고    scopus 로고
    • Electron affinity of some endohedral lanthanide fullerenes
    • doi:10.1021/jp972643f
    • Boltalina OV, Ioffe IN, Sorokin ID, Sidorov LN (1997) Electron affinity of some endohedral lanthanide fullerenes. J Phys Chem A 101:9561-9563. doi:10.1021/jp972643f
    • (1997) J Phys Chem A , vol.101 , pp. 9561-9563
    • Boltalina, O.V.1    Ioffe, I.N.2    Sorokin, I.D.3    Sidorov, L.N.4
  • 5
    • 0000798653 scopus 로고    scopus 로고
    • A constructive enumeration of fullerenes
    • doi:10.1006/jagm.1996.0806
    • Brinkmann G, Dress AWM (1997) A constructive enumeration of fullerenes. J Algorithms 23:345-348. doi:10.1006/jagm.1996.0806
    • (1997) J Algorithms , vol.23 , pp. 345-348
    • Brinkmann, G.1    Dress, A.W.M.2
  • 6
    • 0030574768 scopus 로고    scopus 로고
    • Increasing cost of pentagon adjacency for larger fullerenes
    • PII S0009261496000553
    • Campbell EEB, Fowler PW, Mitchell D, Zerbetto F (1996) Increasing cost of pentagon adjacency for larger fullerenes. Chem Phys Lett 250:544-548. doi:10.1016/0009-2614(96)00055-3 (Pubitemid 126170343)
    • (1996) Chemical Physics Letters , vol.250 , Issue.5-6 , pp. 544-548
    • Campbell, E.E.B.1    Fowler, P.W.2    Mitchell, D.3    Zerbetto, F.4
  • 7
    • 45449123708 scopus 로고
    • Analysis of the geometry of the hydroxymethyl radical by the different hybrids for different spins natural bond orbital procedure
    • doi:10.1016/0166-1280(88)80248-3
    • Carpenter JE, Weinhold F (1988) Analysis of the geometry of the hydroxymethyl radical by the different hybrids for different spins natural bond orbital procedure. J Mol Struct (Theochem) 169:41-62. doi:10.1016/0166-1280(88) 80248-3
    • (1988) J Mol Struct (Theochem) , vol.169 , pp. 41-62
    • Carpenter, J.E.1    Weinhold, F.2
  • 8
    • 33847189184 scopus 로고    scopus 로고
    • 52 fullerene, ions, and metallofullerenes
    • Chen DL, Tian WQ, Feng JK, Sun CC (2007a) Structures, stabilities, and electronic and optical properties of C52 fullerene, ions, and metallofullerenes. J Chem Phys 126:074313-1-074313-7
    • (2007) J Chem Phys , vol.126 , pp. 0743131-0743137
    • Chen, D.L.1    Tian, W.Q.2    Feng, J.K.3    Sun, C.C.4
  • 9
    • 34249340150 scopus 로고    scopus 로고
    • 58 fullerene isomers, ions, and metallofullerenes
    • doi:10.1002/cphc.200600785
    • Chen DL, Tian WQ, Feng JK, Sun CC (2007b) Structures, stabilities, and electronic and optical properties of C58 fullerene isomers, ions, and metallofullerenes. Chem-PhysChem 8:1029-1036. doi:10.1002/cphc.200600785
    • (2007) Chem-PhysChem , vol.8 , pp. 1029-1036
    • Chen, D.L.1    Tian, W.Q.2    Feng, J.K.3    Sun, C.C.4
  • 10
    • 36549064356 scopus 로고    scopus 로고
    • 10 fullerene compounds
    • doi:10.1002/cphc.200700405
    • Chen DL, Tian WQ, Feng JK, Sun CC (2007c) Structures and electronic properties of C56Cl8 and C56Cl10 fullerene compounds. ChemPhysChem 8:2386-2390. doi:10.1002/cphc.200700405
    • (2007) Chem Phys Chem , vol.8 , pp. 2386-2390
    • Chen, D.L.1    Tian, W.Q.2    Feng, J.K.3    Sun, C.C.4
  • 11
    • 38849102477 scopus 로고    scopus 로고
    • 56 fullerene isomers and related compounds
    • Chen DL, Tian WQ, Feng JK, Sun CC (2008a) Theoretical investigation of C56 fullerene isomers and related compounds. J Chem Phys 128:044318-1-044318-7
    • (2008) J Chem Phys , vol.128 , pp. 0443181-0443187
    • Chen, D.L.1    Tian, W.Q.2    Feng, J.K.3    Sun, C.C.4
  • 12
    • 40149108449 scopus 로고    scopus 로고
    • 68 fullerene isomers, anions, and their metallofullerenes charge-stabilizing different isomers
    • doi: 10.1002/cphc.200700616
    • Chen DL, Tian WQ, Feng JK, Sun CC (2008b) C68 fullerene isomers, anions, and their metallofullerenes charge-stabilizing different isomers. ChemPhysChem 9:454-461. doi: 10.1002/cphc.200700616
    • (2008) ChemPhysChem , vol.9 , pp. 454-461
    • Chen, D.L.1    Tian, W.Q.2    Feng, J.K.3    Sun, C.C.4
  • 13
    • 34548167296 scopus 로고    scopus 로고
    • 62 fullerene isomers
    • DOI 10.1021/jp072768c
    • Cui YH, Chen DL, Tian WQ, Feng JK (2007) Structures, stabilities, and electronic and optical properties of C62 fullerene isomers. J Phys Chem A 111:7933-7939. doi: 10.1021/jp072768c (Pubitemid 47310936)
    • (2007) Journal of Physical Chemistry A , vol.111 , Issue.32 , pp. 7933-7939
    • Cui, Y.-H.1    Chen, D.-L.2    Tian, W.Q.3    Feng, J.-K.4
  • 14
    • 24444468650 scopus 로고
    • Ground states of molecules. 38. The MNDO method. Approximations and parameters
    • doi:10.1021/ja00457a004
    • Dewar MJS, Thiel W (1977) Ground states of molecules. 38. The MNDO method. Approximations and parameters. J Am Chem Soc 99:4899-4907. doi:10.1021/ja00457a004
    • (1977) J Am Chem Soc , vol.99 , pp. 4899-4907
    • Dewar, M.J.S.1    Thiel, W.2
  • 16
    • 0004250441 scopus 로고
    • vol 30 of International Series of Monographs in Chemistry. Oxford University Press, Oxford
    • Fowler PW, Manolopoulos DE (1995) An atlas of fullerenes, vol 30 of International Series of Monographs in Chemistry. Oxford University Press, Oxford
    • (1995) An Atlas of Fullerenes
    • Fowler, P.W.1    Manolopoulos, D.E.2
  • 17
    • 0003151850 scopus 로고
    • Charging and equilibration of fullerene isomers
    • doi: 10.1016/0009-2614(95)00849-Y
    • Fowler PW, Zerbetto F (1995) Charging and equilibration of fullerene isomers. Chem Phys Lett 243:36-41. doi: 10.1016/0009-2614(95)00849-Y
    • (1995) Chem Phys Lett , vol.243 , pp. 36-41
    • Fowler, P.W.1    Zerbetto, F.2
  • 19
    • 33847748606 scopus 로고    scopus 로고
    • 8
    • DOI 10.1002/jcc.20602
    • Gao X, Zhao Y (2007) The way of stabilizing non-IPR fullerenes and structural elucidation of C54Cl8. J Comput Chem 28:795-801. doi:10.1002/jcc. 20602 (Pubitemid 46384191)
    • (2007) Journal of Computational Chemistry , vol.28 , Issue.4 , pp. 795-801
    • Gao, X.1    Zhao, Y.2
  • 20
    • 16244382553 scopus 로고    scopus 로고
    • Electronic structures and spectral properties of endohedral fullerenes
    • DOI 10.1016/j.ccr.2004.11.017
    • Guha S, Nakamoto K (2005) Electronic structures and spectral properties of endohedral fullerenes. Coord Chem Rev 249:1111-1132. doi:10.1016/j.ccr.2004. 11.017 (Pubitemid 40460941)
    • (2005) Coordination Chemistry Reviews , vol.249 , Issue.9-10 , pp. 1111-1132
    • Guha, S.1    Nakamoto, K.2
  • 21
    • 0003866625 scopus 로고    scopus 로고
    • Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer
    • DOI 10.1063/1.121456, PII S0003695198021226
    • Heflin JR, Marciu D, Figura C, Wang S, Burbank P, Stevenson S et al. (1998) Enhanced nonlinear optical response of an endohedral metallofullerene through metal-to-cage charge transfer. Appl Phys Lett 72:2788-2790. doi:10.1063/1.121456 (Pubitemid 128671598)
    • (1998) Applied Physics Letters , vol.72 , Issue.22 , pp. 2788-2790
    • Heflin, J.R.1    Marciu, D.2    Figura, C.3    Wang, S.4    Burbank, P.5    Stevenson, S.6    Dorn, H.C.7
  • 22
    • 35548968408 scopus 로고    scopus 로고
    • Real time microscopy, kinetics, and mechanism of giant fullerene evaporation
    • Huang JY (2007) Real time microscopy, kinetics, and mechanism of giant fullerene evaporation. Phys Rev Lett 99:175503-1-175503-4
    • (2007) Phys Rev Lett , vol.99 , pp. 1755031-1755034
    • Huang, J.Y.1
  • 23
    • 0025187901 scopus 로고
    • 60: A new form of carbon
    • DOI 10.1038/347354a0
    • Krätschmer W, Lamb LD, Fostiropoulos K, Huffman DR (1990) Solid C: a new form of carbon. Nature 347:354-358. doi:10.1038/347354a0 (Pubitemid 20332303)
    • (1990) Nature , vol.347 , Issue.6291 , pp. 354-358
    • Kratschmer, W.1    Lamb, L.D.2    Fostiropoulos, K.3    Huffman, D.R.4
  • 24
    • 34250872670 scopus 로고
    • The stability of the fullerenes cn with n = 24, 28, 32, 36, 50, 60 and 70
    • doi:10.1038/329529a0
    • Kroto HW (1987) The stability of the fullerenes Cn with n = 24, 28, 32, 36, 50, 60 and 70. Nature 329:529-531. doi:10.1038/329529a0
    • (1987) Nature , vol.329 , pp. 529-531
    • Kroto, H.W.1
  • 26
    • 0345491105 scopus 로고
    • Development of the colle-salvetti correlation-energy formula into a functional of the electron density
    • doi: 10.1103/PhysRevB.37.785
    • Lee C, Yang W, Parr RG (1988) Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. Phys Rev B 37:785-789. doi: 10.1103/PhysRevB.37.785
    • (1988) Phys Rev B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 27
    • 32044448984 scopus 로고    scopus 로고
    • Cn films (n = 50, 52, 54, 56, and 58) on graphite: Cage size dependent electronic properties
    • Löffler D, Jester SS, Weis P, Böttcher A, Klopper W, Kappes MM (2006) Cn films (n = 50, 52, 54, 56, and 58) on graphite: cage size dependent electronic properties. J Chem Phys 124:054705-1-054705-9
    • (2006) J Chem Phys , vol.124 , pp. 0547051-0547059
    • Löffler, D.1    Jester, S.S.2    Weis, P.3    Böttcher, A.4    Klopper, W.5    Kappes, M.M.6
  • 28
    • 33750181960 scopus 로고
    • Perturbation theory for the fock-dirac density matrix
    • doi:10.1103/PhysRev.126.1028
    • McWeeny R (1962) Perturbation theory for the Fock-Dirac density matrix. Phys Rev 126:1028-1034. doi:10.1103/PhysRev.126.1028
    • (1962) Phys Rev , vol.126 , pp. 1028-1034
    • McWeeny, R.1
  • 29
    • 0038596731 scopus 로고
    • Results obtained with the correlation energy density functionals of becke and lee-yang and parr
    • doi:10.1016/0009-2614(89)87234-3
    • Miehlich B, Savin A, Stoll H, Preuss H (1989) Results obtained with the correlation energy density functionals of Becke and Lee-Yang and Parr. Chem Phys Lett 157:200-206. doi:10.1016/0009-2614(89)87234-3
    • (1989) Chem Phys Lett , vol.157 , pp. 200-206
    • Miehlich, B.1    Savin, A.2    Stoll, H.3    Preuss, H.4
  • 31
    • 0011083499 scopus 로고
    • Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint
    • doi:10.1021/cr00088a005
    • Reed AE, Curtiss LA, Weinhold F (1988) Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint. Chem Rev 88:889-926. doi:10.1021/cr00088a005
    • (1988) Chem Rev , vol.88 , pp. 889-926
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 34
    • 37249015456 scopus 로고    scopus 로고
    • 120
    • DOI 10.1021/jp0701082
    • Shao N, Gao Y, Zeng XC (2007) Search for lowest-energy fullerenes: C38 to C80 and C112 to C120. J Phys Chem C 111:17671-17677. doi:10.1021/jp0701082 (Pubitemid 350279895)
    • (2007) Journal of Physical Chemistry C , vol.111 , Issue.48 , pp. 17671-17677
    • Shao, N.1    Gao, Y.2    Zeng, X.C.3
  • 35
    • 33745690691 scopus 로고    scopus 로고
    • 68: A metal-carbide endofullerene with a non-IPR carbon cage
    • DOI 10.1002/anie.200503705
    • Shi ZQ, Wu X, Wang CR, Lu X, Shinohara H (2006) Isolation and characterization of Sc2C2@C68: a metal-carbide endofullerene with a non-IPR carbon cage. Angew Chem Int Ed 45:2107-2111. doi:10.1002/anie.200503705 (Pubitemid 44105189)
    • (2006) Angewandte Chemie - International Edition , vol.45 , Issue.13 , pp. 2107-2111
    • Shi, Z.-Q.1    Wu, X.2    Wang, C.-R.3    Lu, X.4    Shinohara, H.5
  • 37
    • 84952520789 scopus 로고
    • Equilibrium isomeric mixtures: Potential energy bypersurfaces as the origin of the overall thermodynamics and kinetics
    • doi:10.1080/01442358709353407
    • Slanina Z (1987) Equilibrium isomeric mixtures: potential energy bypersurfaces as the origin of the overall thermodynamics and kinetics. Int Rev Phys Chem 6:251-267. doi:10.1080/01442358709353407
    • (1987) Int Rev Phys Chem , vol.6 , pp. 251-267
    • Slanina, Z.1
  • 38
    • 0034707023 scopus 로고    scopus 로고
    • Materials science: A stable non-classical metallofullerene family
    • doi:10.1038/35044199
    • Stevenson S, Fowler PW, Heine T, Duchamp JC, Rice G, Glass T et al. (2000) Materials science: a stable non-classical metallofullerene family. Nature 408:427-428. doi:10.1038/35044199
    • (2000) Nature , vol.408 , pp. 427-428
    • Stevenson, S.1    Fowler, P.W.2    Heine, T.3    Duchamp, J.C.4    Rice, G.5    Glass, T.6
  • 39
    • 84988129057 scopus 로고
    • Optimization of parameters for semiempirical methods i
    • doi:10.1002/jcc.540100208
    • Stewart JJP (1989) Optimization of parameters for semiempirical methods I. Methods J Comput Chem 10:209-220. doi:10.1002/jcc.540100208
    • (1989) Methods J Comput Chem , vol.10 , pp. 209-220
    • Stewart, J.J.P.1
  • 40
    • 33748556294 scopus 로고    scopus 로고
    • 50
    • Tian WQ, Feng JK, Wang YA, Aoki Y (2006) Search for suitable approximation methods for fullerene structure and relative stability studies: case study with C50. J Chem Phys 125:094105-1-094105-10
    • (2006) J Chem Phys , vol.125 , pp. 0941051-09410510
    • Tian, W.Q.1    Feng, J.K.2    Wang, Y.A.3    Aoki, Y.4
  • 41
    • 0000216001 scopus 로고
    • Accurate spin-dependent electron liquid correlation energies for local spin density calculations: A critical analysis
    • Vosko SH, Wilk L, Nusair M (1980) Accurate spin-dependent electron liquid correlation energies for local spin density calculations: a critical analysis. Can J Phys 58:1200-1211
    • (1980) Can J Phys , vol.58 , pp. 1200-1211
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 42
    • 0034707078 scopus 로고    scopus 로고
    • 66 fullerene encaging a scandium dimer
    • doi: 10.1038/35044195
    • Wang CR, Kai T, Tomiyama T, Yoshida T, Kobayashi Y, Nishibori E et al. (2000) Materials science: C66 fullerene encaging a scandium dimer. Nature 408:426-427. doi: 10.1038/35044195
    • (2000) Nature , vol.408 , pp. 426-427
    • Wang, C.R.1    Kai, T.2    Tomiyama, T.3    Yoshida, T.4    Kobayashi, Y.5    Nishibori, E.6
  • 43
    • 11744305193 scopus 로고
    • Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations
    • doi:10.1021/ja00179a005
    • Wolinski K, Hinton J, Pulay P (1990) Efficient implementation of the gauge-independent atomic orbital method for NMR chemical shift calculations. J Am Chem Soc 112:8251-8260. doi:10.1021/ja00179a005
    • (1990) J Am Chem Soc , vol.112 , pp. 8251-8260
    • Wolinski, K.1    Hinton, J.2    Pulay, P.3
  • 45
    • 34447542007 scopus 로고    scopus 로고
    • 4 (X = H, F, Cl)
    • DOI 10.1016/j.carbon.2007.04.036, PII S0008622307002011
    • Yan QB, Zheng QR, Su G (2007) Theoretical study on the structures, properties and spectroscopies of fullerene derivatives C66X4 (X=H, F, Cl). Carbon 45:1821-1827. doi:10.1016/j.carbon.2007.04.036 (Pubitemid 47069243)
    • (2007) Carbon , vol.45 , Issue.9 , pp. 1821-1827
    • Yan, Q.-B.1    Zheng, Q.-R.2    Su, G.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.