메뉴 건너뛰기




Volumn 991, Issue , 2012, Pages 154-160

Density functional study on the electronic properties, polarizabilities, NICS values, and absorption spectra of fluorinated fullerene derivative C 60F 17CF 3

Author keywords

C 60; C 60F 17CF 3; C 60F 18; Density functional; Fullerene

Indexed keywords


EID: 84861716397     PISSN: 2210271X     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.comptc.2012.04.015     Document Type: Article
Times cited : (13)

References (51)
  • 1
    • 1242308820 scopus 로고    scopus 로고
    • Why fluorinate fullerenes
    • Taylor R. Why fluorinate fullerenes. J. Fluorine Chem. 2004, 125:359-368.
    • (2004) J. Fluorine Chem. , vol.125 , pp. 359-368
    • Taylor, R.1
  • 9
    • 0034587481 scopus 로고    scopus 로고
    • Isolation and spectroscopic characterisation of C60F17CF2CF3 and isomers of C60F17CF3; insertion of CF2 into fluorofullerene C-F bonds
    • Boltalina O.V., Hitchcock P.B., Troshin P.A., Street J.M., Taylor R. Isolation and spectroscopic characterisation of C60F17CF2CF3 and isomers of C60F17CF3; insertion of CF2 into fluorofullerene C-F bonds. J. Chem. Soc. Perkin. Trans. 2000, 2:2410-2414.
    • (2000) J. Chem. Soc. Perkin. Trans. , vol.2 , pp. 2410-2414
    • Boltalina, O.V.1    Hitchcock, P.B.2    Troshin, P.A.3    Street, J.M.4    Taylor, R.5
  • 11
    • 11844278308 scopus 로고    scopus 로고
    • Intense near-infrared optical absorbing emerald green [60]fullerenes
    • Canteenwala T., Padmawar P.A., Chiang L.Y. Intense near-infrared optical absorbing emerald green [60]fullerenes. J. Am. Chem. Soc. 2005, 127:26-27.
    • (2005) J. Am. Chem. Soc. , vol.127 , pp. 26-27
    • Canteenwala, T.1    Padmawar, P.A.2    Chiang, L.Y.3
  • 15
    • 84943916196 scopus 로고
    • Perturbation theory of the non-linear optical polarization of an isolated system
    • Orr B.J., Ward J.F. Perturbation theory of the non-linear optical polarization of an isolated system. Mol. Phys. 1971, 20:513-526.
    • (1971) Mol. Phys. , vol.20 , pp. 513-526
    • Orr, B.J.1    Ward, J.F.2
  • 16
    • 0002232990 scopus 로고
    • Electric dipole polarizability of atoms by the Hartree-Fock Method. I. Theory for closed-shell systems
    • Cohen H.D., Roothaan C.C.J. Electric dipole polarizability of atoms by the Hartree-Fock Method. I. Theory for closed-shell systems. J. Chem. Phys. 1965, 43:S34-S40.
    • (1965) J. Chem. Phys. , vol.43
    • Cohen, H.D.1    Roothaan, C.C.J.2
  • 17
    • 0031101867 scopus 로고    scopus 로고
    • Calculation of static third-order polarizabilities of large organic molecules
    • Cardelino B.H., Moore C.E., Frazier D.O. Calculation of static third-order polarizabilities of large organic molecules. J. Phys. Chem. A 1997, 101:2207-2214.
    • (1997) J. Phys. Chem. A , vol.101 , pp. 2207-2214
    • Cardelino, B.H.1    Moore, C.E.2    Frazier, D.O.3
  • 18
    • 0001683214 scopus 로고    scopus 로고
    • Density functional calculations of molecular polarizabilities and hyperpolarizabilities
    • Calaminici P., Jug K., Köster A.M. Density functional calculations of molecular polarizabilities and hyperpolarizabilities. J. Chem. Phys. 1998, 109:7756-7763.
    • (1998) J. Chem. Phys. , vol.109 , pp. 7756-7763
    • Calaminici, P.1    Jug, K.2    Köster, A.M.3
  • 19
    • 0030281838 scopus 로고    scopus 로고
    • Analysis of the polarizability and optical properties of C60
    • Westin E., Rosén A., Velde G.T., Baerends E.J. Analysis of the polarizability and optical properties of C60. J. Phys. B 1996, 29:5087-5091.
    • (1996) J. Phys. B , vol.29 , pp. 5087-5091
    • Westin, E.1    Rosén, A.2    Velde, G.T.3    Baerends, E.J.4
  • 22
    • 34447260582 scopus 로고
    • An all-electron numerical method for solving the local density functional for polyatomic molecules
    • Delley B. An all-electron numerical method for solving the local density functional for polyatomic molecules. J. Chem. Phys. 1990, 92:508-517.
    • (1990) J. Chem. Phys. , vol.92 , pp. 508-517
    • Delley, B.1
  • 23
    • 36549091903 scopus 로고
    • Correlation energy of an inhomogeneous electron gas: a coordinate-space model
    • Becke A.D. Correlation energy of an inhomogeneous electron gas: a coordinate-space model. J. Chem. Phys. 1988, 88:1053-1062.
    • (1988) J. Chem. Phys. , vol.88 , pp. 1053-1062
    • Becke, A.D.1
  • 24
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Perdew J.P., Wang Y. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 1992, 45:13244-13249.
    • (1992) Phys. Rev. B , vol.45 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 25
    • 10644250257 scopus 로고
    • Inhomogeneous electron gas
    • Hohenberg P., Kohn W. Inhomogeneous electron gas. Phys. Rev. 1964, 136:B864-B871.
    • (1964) Phys. Rev. , vol.136
    • Hohenberg, P.1    Kohn, W.2
  • 27
    • 0002736094 scopus 로고    scopus 로고
    • Vibrational assignment of All 46 fundamentals of C60 and C606-: scaled quantum mechanical results performed in redundant internal coordinates and compared to experiments
    • Choi C.H., Kertesz M., Mihaly L. Vibrational assignment of All 46 fundamentals of C60 and C606-: scaled quantum mechanical results performed in redundant internal coordinates and compared to experiments. J. Phys. Chem. A 2000, 104:102-112.
    • (2000) J. Phys. Chem. A , vol.104 , pp. 102-112
    • Choi, C.H.1    Kertesz, M.2    Mihaly, L.3
  • 29
    • 0000225456 scopus 로고
    • 60 molecule: X-Ray crystal structure determination of a twin at 110K
    • 60 molecule: X-Ray crystal structure determination of a twin at 110K. Science 1991, 254:408-410.
    • (1991) Science , vol.254 , pp. 408-410
    • Liu, S.Z.1    Lu, Y.J.2    Kappes, M.M.3    Ibers, J.A.4
  • 30
    • 33244476022 scopus 로고    scopus 로고
    • 32 detected in relativistic density-functional calculations of optical spectroscopy
    • 32 detected in relativistic density-functional calculations of optical spectroscopy. Phys. Rev. B 2006, 73:085405.
    • (2006) Phys. Rev. B , vol.73 , pp. 085405
    • Fa, W.1    Zhou, J.2    Luo, C.F.3    Dong, J.M.4
  • 31
    • 33746039705 scopus 로고    scopus 로고
    • The Pb122- and Pb102- zintl ions and the M@Pb122- and M@Pb102- cluster series where M=Ni, Pd, Pt
    • Esenturk E.N., Fettinger J., Eichhorn B. The Pb122- and Pb102- zintl ions and the M@Pb122- and M@Pb102- cluster series where M=Ni, Pd, Pt. J. Am. Chem. Soc. 2006, 128:9178-9186.
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 9178-9186
    • Esenturk, E.N.1    Fettinger, J.2    Eichhorn, B.3
  • 32
    • 33845716592 scopus 로고
    • Study of energy transfer from Sb3+, Bi3+, Ce3+ to Sm3+, Eu3+, Tb3+, Dy3+
    • Mclean A.D., Yoshimine M. Study of energy transfer from Sb3+, Bi3+, Ce3+ to Sm3+, Eu3+, Tb3+, Dy3+. J. Chem. Phys. 1967, 47:1927-1936.
    • (1967) J. Chem. Phys. , vol.47 , pp. 1927-1936
    • Mclean, A.D.1    Yoshimine, M.2
  • 34
    • 0002559335 scopus 로고    scopus 로고
    • Theoretical investigation of s-triazine derivatives as novel second-order nonlinear optical chromophores
    • Xiang L., Liu Y.G., Jiang A.G., Huang D.Y. Theoretical investigation of s-triazine derivatives as novel second-order nonlinear optical chromophores. Chem. Phys. Lett. 2001, 338:167-172.
    • (2001) Chem. Phys. Lett. , vol.338 , pp. 167-172
    • Xiang, L.1    Liu, Y.G.2    Jiang, A.G.3    Huang, D.Y.4
  • 36
    • 0036435760 scopus 로고    scopus 로고
    • Fluorine takes a hike: remarkable room-temperature rearrangement of the C1 isomer of C60F36 into the C3 isomer via a 1,3-fluorine shift
    • Avent A.G., Taylor R. Fluorine takes a hike: remarkable room-temperature rearrangement of the C1 isomer of C60F36 into the C3 isomer via a 1,3-fluorine shift. Chem. Commun. 2002, 2726-2727.
    • (2002) Chem. Commun. , pp. 2726-2727
    • Avent, A.G.1    Taylor, R.2
  • 37
    • 0035476625 scopus 로고    scopus 로고
    • Fluorinated fullerenes
    • Taylor R. Fluorinated fullerenes. Chem. Eur. J. 2001, 7:4074-4084.
    • (2001) Chem. Eur. J. , vol.7 , pp. 4074-4084
    • Taylor, R.1
  • 38
    • 0000148259 scopus 로고    scopus 로고
    • Kinetic stability of carbon cages in non-classical metallofullerenes
    • Aihara J.I. Kinetic stability of carbon cages in non-classical metallofullerenes. Chem. Phys. Lett. 2001, 343:465-469.
    • (2001) Chem. Phys. Lett. , vol.343 , pp. 465-469
    • Aihara, J.I.1
  • 40
    • 78149256123 scopus 로고    scopus 로고
    • Adsorption and electronic structure of single C60F18 molecule on Si(111)-7×7 surface. Fullerenes Nanotubes Carbon Nanostruct.
    • R.Z. Bakhtizin, A.I. Oreshkin, P. Murugan, J. Vijay Kumar, T. Sadowski, Y. Fujikawa, Y. Kawazoe, T. Sakurai, Adsorption and electronic structure of single C60F18 molecule on Si(111)-7×7 surface. Fullerenes Nanotubes Carbon Nanostruct. 18 (2010) 369-375.
    • (2010) , vol.18 , pp. 369-375
    • Bakhtizin, R.Z.1    Oreshkin, A.I.2    Murugan, P.3    Vijay Kumar, J.4    Sadowski, T.5    Fujikawa, Y.6    Kawazoe, Y.7    Sakurai, T.8
  • 41
    • 0034615679 scopus 로고    scopus 로고
    • Fullerenes: three dimensional electron acceptor materials
    • D.M. Guldi, Fullerenes: three dimensional electron acceptor materials, Chem. Commun. (2000) 321-327.
    • (2000) Chem. Commun. , pp. 321-327
    • Guldi, D.M.1
  • 43
    • 51349153729 scopus 로고    scopus 로고
    • The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co., Ni)
    • Chen X., Deng K.M., Liu Y.Z., Tang C.M., Yuan Y.B., Tan W.S., Wang X. The geometric, optical, and magnetic properties of the endohedral stannaspherenes M@Sn12 (M=Ti, V, Cr, Mn, Fe, Co., Ni). J. Chem. Phys. 2008, 129:094301.
    • (2008) J. Chem. Phys. , vol.129 , pp. 094301
    • Chen, X.1    Deng, K.M.2    Liu, Y.Z.3    Tang, C.M.4    Yuan, Y.B.5    Tan, W.S.6    Wang, X.7
  • 44
    • 0011190497 scopus 로고    scopus 로고
    • N. J. R. v. E. Hommes, Nucleus-independent chemical shifts: a simple and efficient aromaticity probe
    • Schleyer P.V.R., Maerker C., Dransfeld A., Jiao H. N. J. R. v. E. Hommes, Nucleus-independent chemical shifts: a simple and efficient aromaticity probe. J. Am. Chem. Soc. 1996, 118:6317-6318.
    • (1996) J. Am. Chem. Soc. , vol.118 , pp. 6317-6318
    • Schleyer, P.V.R.1    Maerker, C.2    Dransfeld, A.3    Jiao, H.4
  • 47
    • 0001634490 scopus 로고
    • A direct algorithm for self-consistent-field linear response theory and application to C60: excitation energies, oscillator strengths, and frequency-dependent polarizabilities
    • Weiss H., Ahlrichs R., Häser M. A direct algorithm for self-consistent-field linear response theory and application to C60: excitation energies, oscillator strengths, and frequency-dependent polarizabilities. J. Chem. Phys. 1993, 99:1262-1271.
    • (1993) J. Chem. Phys. , vol.99 , pp. 1262-1271
    • Weiss, H.1    Ahlrichs, R.2    Häser, M.3
  • 49
    • 0000061399 scopus 로고    scopus 로고
    • Ab-initio study of the electromagnetic response and polarizability properties of carbon chains
    • Bianchetti M., Buonsante P.F., Ginelli F., Roman H.E., Broglia R.A., Alasia F. Ab-initio study of the electromagnetic response and polarizability properties of carbon chains. Phys. Rep. 2002, 357:459-513.
    • (2002) Phys. Rep. , vol.357 , pp. 459-513
    • Bianchetti, M.1    Buonsante, P.F.2    Ginelli, F.3    Roman, H.E.4    Broglia, R.A.5    Alasia, F.6


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.