메뉴 건너뛰기




Volumn 87, Issue 24, 2013, Pages

Resonant hot charge-transfer excitations in fullerene-porphyrin complexes: Many-body Bethe-Salpeter study

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84879011656     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.87.245412     Document Type: Article
Times cited : (51)

References (104)
  • 2
    • 0028765383 scopus 로고
    • SCIEAS 0036-8075 10.1126/science.265.5173.765
    • S. A. Jenekhe and J. A. Osaheni, Science SCIEAS 0036-8075 10.1126/science.265.5173.765 265, 765 (1994);
    • (1994) Science , vol.265 , pp. 765
    • Jenekhe, S.A.1    Osaheni, J.A.2
  • 8
    • 70450195892 scopus 로고    scopus 로고
    • JACSAT 0002-7863 10.1021/ja906293q
    • R. D. Pensack and J. B. Asbury, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja906293q 131, 15986 (2009).
    • (2009) J. Am. Chem. Soc. , vol.131 , pp. 15986
    • Pensack, R.D.1    Asbury, J.B.2
  • 11
    • 84865293755 scopus 로고    scopus 로고
    • PNASA6 0027-8424 10.1073/pnas.1206172109
    • D. Caruso and A. Troisi, Proc. Natl. Acad. Sci. USA PNASA6 0027-8424 10.1073/pnas.1206172109 109, 13498 (2012).
    • (2012) Proc. Natl. Acad. Sci. USA , vol.109 , pp. 13498
    • Caruso, D.1    Troisi, A.2
  • 14
    • 0012597289 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.52.997
    • E. Runge and E. K. U. Gross, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.52.997 52, 997 (1984);
    • (1984) Phys. Rev. Lett. , vol.52 , pp. 997
    • Runge, E.1    Gross, E.K.U.2
  • 16
    • 70349748795 scopus 로고    scopus 로고
    • THEODJ 0166-1280 10.1016/j.theochem.2009.08.018
    • Mark E. Casida, J. Mol. Struct.: THEOCHEM THEODJ 0166-1280 10.1016/j.theochem.2009.08.018 914, 3 (2009).
    • (2009) J. Mol. Struct.: THEOCHEM , vol.914 , pp. 3
    • Mark, E.1    Casida2
  • 18
    • 1642335199 scopus 로고    scopus 로고
    • Failure of Time-Dependent Density Functional Theory for Long-Range Charge-Transfer Excited States: The Zincbacteriochlorin-Bacteriochlorin and Bacteriochlorophyll-Spheroidene Complexes
    • DOI 10.1021/ja039556n
    • A. Dreuw and M. Head-Gordon, J. Am. Chem. Soc. JACSAT 0002-7863 10.1021/ja039556n 126, 4007 (2004). (Pubitemid 38391893)
    • (2004) Journal of the American Chemical Society , vol.126 , Issue.12 , pp. 4007-4016
    • Dreuw, A.1    Head-Gordon, M.2
  • 24
    • 77949631605 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3326226
    • P. Ghosh and R. Gebauer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3326226 132, 104102 (2010).
    • (2010) J. Chem. Phys. , vol.132 , pp. 104102
    • Ghosh, P.1    Gebauer, R.2
  • 25
    • 4243943295 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865
    • J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.77.3865 77, 3865 (1996).
    • (1996) Phys. Rev. Lett. , vol.77 , pp. 3865
    • Perdew, J.P.1    Burke, K.2    Ernzerhof, M.3
  • 27
    • 33746885316 scopus 로고    scopus 로고
    • For other constrained-DFT approaches to obtain the lowest-lying charge-transfer states, see, 1549-9618 10.1021/ct0503163
    • For other constrained-DFT approaches to obtain the lowest-lying charge-transfer states, see Q. Wu and T. Van Voorhis, J. Chem. Theo. Comp. 1549-9618 10.1021/ct0503163 2, 765 (2006);
    • (2006) J. Chem. Theo. Comp. , vol.2 , pp. 765
    • Wu, Q.1    Van Voorhis, T.2
  • 28
    • 34547607045 scopus 로고    scopus 로고
    • Insights on interfacial charge transfer across P3HT/fullerene photovoltaic heterojunction from ab initio calculations
    • DOI 10.1021/nl0707095
    • Y. Kanai and J. C. Grossman, Nano Lett. NALEFD 1530-6984 10.1021/nl0707095 7, 1967 (2007). (Pubitemid 47197575)
    • (2007) Nano Letters , vol.7 , Issue.7 , pp. 1967-1972
    • Kanai, Y.1    Grossman, J.C.2
  • 29
    • 79960626262 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.106.187402
    • J. M. Garcia-Lastra and K. S. Thygesen, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.106.187402 106, 187402 (2011).
    • (2011) Phys. Rev. Lett. , vol.106 , pp. 187402
    • Garcia-Lastra, J.M.1    Thygesen, K.S.2
  • 30
    • 80555154301 scopus 로고    scopus 로고
    • APPLAB 0003-6951 10.1063/1.3655352
    • X. Blase and C. Attaccalite, Appl. Phys. Lett. APPLAB 0003-6951 10.1063/1.3655352 99, 171909 (2011).
    • (2011) Appl. Phys. Lett. , vol.99 , pp. 171909
    • Blase, X.1    Attaccalite, C.2
  • 32
    • 36149016819 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.139.A796
    • L. Hedin, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.139.A796 139, A796 (1965).
    • (1965) Phys. Rev. , vol.139 , pp. 796
    • Hedin, L.1
  • 34
    • 0001634713 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.25.2867
    • G. Strinati, H. J. Mattausch, and W. Hanke, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.25.2867 25, 2867 (1982).
    • (1982) Phys. Rev. B , vol.25 , pp. 2867
    • Strinati, G.1    Mattausch, H.J.2    Hanke, W.3
  • 35
    • 25544479230 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.34.5390
    • M. S. Hybertsen and S. G. Louie, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.34.5390 34, 5390 (1986).
    • (1986) Phys. Rev. B , vol.34 , pp. 5390
    • Hybertsen, M.S.1    Louie, S.G.2
  • 36
    • 33748908357 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.37.10159
    • R. W. Godby, M. Schlüter, and L. J. Sham, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.37.10159 37, 10159 (1988).
    • (1988) Phys. Rev. B , vol.37 , pp. 10159
    • Godby, R.W.1    Schlüter, M.2    Sham, L.J.3
  • 37
    • 0036057017 scopus 로고    scopus 로고
    • RMPHAT 0034-6861 10.1103/RevModPhys.74.601
    • G. Onida, L. Reining, and A. Rubio, Rev. Mod. Phys. RMPHAT 0034-6861 10.1103/RevModPhys.74.601 74, 601 (2002).
    • (2002) Rev. Mod. Phys. , vol.74 , pp. 601
    • Onida, G.1    Reining, L.2    Rubio, A.3
  • 38
    • 0012050648 scopus 로고    scopus 로고
    • For a compilation of GW results in the crystalline solid phase, see, e.g., in edited by H. Ehrenreich, Vol. 54 (Academic, Orlando
    • For a compilation of G W results in the crystalline solid phase, see, e.g., W. G. Aulbur, L. Jonsson, and J. W. Wilkins, in Solid State Physics, edited by, H. Ehrenreich, Vol. 54 (Academic, Orlando, 1999), p. 1.
    • (1999) Solid State Physics , pp. 1
    • Aulbur, W.G.1    Jonsson, L.2    Wilkins, J.W.3
  • 39
    • 36049053908 scopus 로고
    • PHRVAO 0031-899X 10.1103/PhysRev.144.708
    • L. J. Sham and T. M. Rice, Phys. Rev. PHRVAO 0031-899X 10.1103/PhysRev.144.708 144, 708 (1966);
    • (1966) Phys. Rev. , vol.144 , pp. 708
    • Sham, L.J.1    Rice, T.M.2
  • 40
    • 14244267218 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.43.387
    • W. Hanke and L. J. Sham, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.43.387 43, 387 (1979).
    • (1979) Phys. Rev. Lett. , vol.43 , pp. 387
    • Hanke, W.1    Sham, L.J.2
  • 41
    • 4243988751 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.49.1519
    • G. Strinati, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.49. 1519 49, 1519 (1982);
    • (1982) Phys. Rev. Lett. , vol.49 , pp. 1519
    • Strinati, G.1
  • 42
    • 4244045142 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.27.3735
    • H. J. Mattausch, W. Hanke, and G. Strinati, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.27.3735 27, 3735 (1983);
    • (1983) Phys. Rev. B , vol.27 , pp. 3735
    • Mattausch, H.J.1    Hanke, W.2    Strinati, G.3
  • 43
    • 0000738509 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.29.5718
    • G. Strinati, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.29.5718 29, 5718 (1984).
    • (1984) Phys. Rev. B , vol.29 , pp. 5718
    • Strinati, G.1
  • 44
    • 11744322252 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.80.3320
    • M. Rohlfing and S. G. Louie, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.80.3320 80, 3320 (1998).
    • (1998) Phys. Rev. Lett. , vol.80 , pp. 3320
    • Rohlfing, M.1    Louie, S.G.2
  • 47
    • 0001284519 scopus 로고
    • JPCHAX 0022-3654 10.1021/j100658a012
    • I. J. Hanazaki, Phys. Chem. JPCHAX 0022-3654 10.1021/j100658a012 76, 1982 (1972).
    • (1972) Phys. Chem. , vol.76 , pp. 1982
    • Hanazaki, I.J.1
  • 48
    • 73649101299 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3269029
    • T. Stein, L. Kronik, and R. Baer, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3269029 131, 244119 (2009).
    • (2009) J. Chem. Phys. , vol.131 , pp. 244119
    • Stein, T.1    Kronik, L.2    Baer, R.3
  • 49
  • 51
    • 57349178074 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.3025924
    • B. M. Wong and J. G. Cordaro, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3025924 129, 214703 (2008).
    • (2008) J. Chem. Phys. , vol.129 , pp. 214703
    • Wong, B.M.1    Cordaro, J.G.2
  • 52
    • 78149391910 scopus 로고    scopus 로고
    • For another study of intramolecular charge-transfer excitations using the Bethe-Salpeter approach, see, JCPSA6 0021-9606 10.1063/1.3494540
    • For another study of intramolecular charge-transfer excitations using the Bethe-Salpeter approach, see D. Rocca, D. Y. Lu, and G. Galli, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.3494540 133, 164109 (2010).
    • (2010) J. Chem. Phys. , vol.133 , pp. 164109
    • Rocca, D.1    Lu, D.Y.2    Galli, G.3
  • 53
    • 79961082947 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.83.115103
    • X. Blase, C. Attaccalite, and V. Olevano, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.83.115103 83, 115103 (2011).
    • (2011) Phys. Rev. B , vol.83 , pp. 115103
    • Blase, X.1    Attaccalite, C.2    Olevano, V.3
  • 56
    • 84867492804 scopus 로고    scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.109.167801
    • I. Duchemin, T. Deutsch, and X. Blase, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.109.167801 109, 167801 (2012) (see convergence tests in the Supplemental Material).
    • (2012) Phys. Rev. Lett. , vol.109 , pp. 167801
    • Duchemin, I.1    Deutsch, T.2    Blase, X.3
  • 58
    • 0003927244 scopus 로고    scopus 로고
    • B. Farid, in (World Scientific, Singapore
    • B. Farid, in Electron Correlation in the Solid State, edited by N. H. March (World Scientific, Singapore, 1999), p. 217, and references therein.
    • (1999) Electron Correlation in the Solid State , pp. 217
    • March, N.H.1
  • 60
    • 84879005651 scopus 로고    scopus 로고
    • -2 for carbon.
    • - 2 for carbon.
  • 61
    • 33746614482 scopus 로고
    • 10.1063/1.456153
    • T. H. Dunning, J. Chem. Phys. 10.1063/1.456153 90, 1007 (1989).
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning, T.H.1
  • 62
    • 84879022928 scopus 로고    scopus 로고
    • Concerning the specificities of the DFT siesta package used to generate the input Kohn-Sham states, the orbital confinement constraint was released by imposing an arbitrary large confinement radius and the generated numerical atomic orbitals were fitted by up to 8 (contracted) Gaussians.
    • Concerning the specificities of the DFT siesta package used to generate the input Kohn-Sham states, the orbital confinement constraint was released by imposing an arbitrary large confinement radius and the generated numerical atomic orbitals were fitted by up to 8 (contracted) Gaussians.
  • 63
    • 33645426115 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.43.1993
    • N. Troullier and J.-L. Martins, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.43.1993 43, 1993 (1991). For Zn, we include the 3 s and 3 p semicore states in the valence to account in particular for (semi)core-valence exchange.
    • (1991) Phys. Rev. B , vol.43 , pp. 1993
    • Troullier, N.1    Martins, J.-L.2
  • 64
    • 33744691386 scopus 로고
    • PRLTAO 0031-9007 10.1103/PhysRevLett.45.566
    • D. M. Ceperley and B. J. Alder, Phys. Rev. Lett. PRLTAO 0031-9007 10.1103/PhysRevLett.45.566 45, 566 (1980).
    • (1980) Phys. Rev. Lett. , vol.45 , pp. 566
    • Ceperley, D.M.1    Alder, B.J.2
  • 66
    • 70349568754 scopus 로고    scopus 로고
    • JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502
    • P. Giannozzi, J. Phys.: Condens. Matter JCOMEL 0953-8984 10.1088/0953-8984/21/39/395502 21, 395502 (2009).
    • (2009) J. Phys.: Condens. Matter , vol.21 , pp. 395502
    • Giannozzi, P.1
  • 72
    • 34347372420 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.75.235102
    • M. Shishkin and G. Kresse, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.75.235102 75, 235102 (2007), and references therein.
    • (2007) Phys. Rev. B , vol.75 , pp. 235102
    • Shishkin, M.1    Kresse, G.2
  • 73
    • 77953762570 scopus 로고    scopus 로고
    • For self-consistent GW calculations, with update of the wave functions, in small atomic and molecular systems, see the recent studies:, PRBMDO 1098-0121 10.1103/PhysRevB.81.085103
    • For self-consistent G W calculations, with update of the wave functions, in small atomic and molecular systems, see the recent studies: C. Rostgaard, K. W. Jacobsen, and K. S. Thygesen, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.085103 81, 085103 (2010);
    • (2010) Phys. Rev. B , vol.81 , pp. 085103
    • Rostgaard, C.1    Jacobsen, K.W.2    Thygesen, K.S.3
  • 74
    • 84861714475 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4718428
    • F. Bruneval, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4718428 136, 194107 (2012);
    • (2012) J. Chem. Phys. , vol.136 , pp. 194107
    • Bruneval, F.1
  • 75
    • 82755179967 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.84.205415
    • S.-H. Ke, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.205415 84, 205415 (2011);
    • (2011) Phys. Rev. B , vol.84 , pp. 205415
    • Ke, S.-H.1
  • 79
    • 82655172792 scopus 로고    scopus 로고
    • Another strategy consists in starting from Kohn-Sham states obtained with a hybrid functional providing a much better starting point than LDA or PBE; see, e.g., PRBMDO 1098-0121 10.1103/PhysRevB.84.195143
    • Another strategy consists in starting from Kohn-Sham states obtained with a hybrid functional providing a much better starting point than LDA or PBE; see, e.g., N. Marom, X. Ren, J. E. Moussa, J. R. Chelikowsky, and L. Kronik, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.84.195143 84, 195143 (2011);
    • (2011) Phys. Rev. B , vol.84 , pp. 195143
    • Marom, N.1    Ren, X.2    Moussa, J.E.3    Chelikowsky, J.R.4    Kronik, L.5
  • 80
    • 84864627603 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.86.041110
    • T. Körzdörfer and N. Marom, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.86.041110 86, 041110 (R) (2012);
    • (2012) Phys. Rev. B , vol.86 , pp. 041110
    • Körzdörfer, T.1    Marom, N.2
  • 82
    • 84879031789 scopus 로고    scopus 로고
    • in last part of Ref..
    • Marom in last part of Ref..
    • Marom1
  • 83
    • 84879012490 scopus 로고    scopus 로고
    • See, e.g., Table III in, last part of Ref.. The starting point dependence for GW calculations at several levels of self-consistency and with various starting points (including Hartree-Fock) is analyzed, averaging over the full occupied spectrum for the azabenzene family.
    • See, e.g., Table III in Marom, last part of Ref.. The starting point dependence for G W calculations at several levels of self-consistency and with various starting points (including Hartree-Fock) is analyzed, averaging over the full occupied spectrum for the azabenzene family.
    • Marom1
  • 84
    • 68949093910 scopus 로고    scopus 로고
    • NALEFD 1530-6984 10.1021/nl803717g
    • M. Grüning, A. Marini, and X. Gonze, Nano Lett. NALEFD 1530-6984 10.1021/nl803717g 9, 2820 (2009).
    • (2009) Nano Lett. , vol.9 , pp. 2820
    • Grüning, M.1    Marini, A.2    Gonze, X.3
  • 85
    • 77954754222 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.80.241405
    • Y. Ma, M. Rohlfing, and C. Molteni, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.80.241405 80, 241405 (2009);
    • (2009) Phys. Rev. B , vol.80 , pp. 241405
    • Ma, Y.1    Rohlfing, M.2    Molteni, C.3
  • 88
    • 84879021252 scopus 로고    scopus 로고
    • * transitions between the (HOMO-1, HOMO) and the (LUMO, LUMO+1) levels. The weak Q bands are located below the strong B bands;
    • * transitions between the (HOMO-1, HOMO) and the (LUMO, LUMO+1) levels. The weak Q bands are located below the strong B bands;
  • 89
    • 0042813364 scopus 로고
    • see, JMOSA3 0022-2852 10.1016/0022-2852(61)90236-3
    • see M. Gouterman, J. Mol. Spectrosc. JMOSA3 0022-2852 10.1016/0022-2852(61)90236-3 6, 138 (1961).
    • (1961) J. Mol. Spectrosc. , vol.6 , pp. 138
    • Gouterman, M.1
  • 90
    • 0037613451 scopus 로고    scopus 로고
    • Supramolecular interactions between fullerenes and porphyrins
    • DOI 10.1021/ja028998g
    • Yi-Bo Wang and Zhenyang Lin, J. Am. Chem. Soc. 0002-7863 10.1021/ja028998g 125, 6072 (2003). (Pubitemid 36582975)
    • (2003) Journal of the American Chemical Society , vol.125 , Issue.20 , pp. 6072-6073
    • Wang, Y.-B.1    Lin, Z.2
  • 92
    • 84865758254 scopus 로고    scopus 로고
    • JCPSA6 0021-9606 10.1063/1.4739272
    • R. R. Zope, M. Olguin, and T. Baruah, J. Chem. Phys. JCPSA6 0021-9606 10.1063/1.4739272 137, 084317 (2012).
    • (2012) J. Chem. Phys. , vol.137 , pp. 084317
    • Zope, R.R.1    Olguin, M.2    Baruah, T.3
  • 93
    • 84877037478 scopus 로고    scopus 로고
    • 0(PBE) and ΔSCF calculations with various functionals is provided in, PRBMDO 1098-0121 10.1103/PhysRevB.87.155148
    • 0 (PBE) and Δ SCF calculations with various functionals is provided in T. A. Pham, H.-V. Nguyen, D. Rocca, and G. Galli, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.87.155148 87, 155148 (2013).
    • (2013) Phys. Rev. B , vol.87 , pp. 155148
    • Pham, T.A.1    Nguyen, H.-V.2    Rocca, D.3    Galli, G.4
  • 94
    • 84879019955 scopus 로고    scopus 로고
    • 70 character for states around the energy gap.
    • 70 character for states around the energy gap.
  • 95
    • 0000819706 scopus 로고
    • CHPLBC 0009-2614 10.1016/0009-2614(91)85148-P
    • G. E. Scuseria, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/0009-2614(91) 85148-P 180, 451 (1991).
    • (1991) Chem. Phys. Lett. , vol.180 , pp. 451
    • Scuseria, G.E.1
  • 96
    • 0001074768 scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.44.11532
    • S. Saito and A. Oshiyama, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.44.11532 44, 11532 (1991).
    • (1991) Phys. Rev. B , vol.44 , pp. 11532
    • Saito, S.1    Oshiyama, A.2
  • 97
    • 22944483428 scopus 로고    scopus 로고
    • Effect of central metal on intra-molecular exciplex of porphyrin-fullerene double linked dyad
    • DOI 10.1016/j.cplett.2005.06.077, PII S0009261405009346
    • V. Chukharev, N. V. Tkachenko, A. Efimov, and H. Lemmetyinen, Chem. Phys. Lett. CHPLBC 0009-2614 10.1016/j.cplett.2005.06.077 411, 501 (2005). (Pubitemid 41042452)
    • (2005) Chemical Physics Letters , vol.411 , Issue.4-6 , pp. 501-505
    • Chukharev, V.1    Tkachenko, N.V.2    Efimov, A.3    Lemmetyinen, H.4
  • 100
    • 77954917623 scopus 로고    scopus 로고
    • PRBMDO 1098-0121 10.1103/PhysRevB.81.085407
    • K. Aryanpour, D. Psiachos, and S. Mazumdar, Phys. Rev. B PRBMDO 1098-0121 10.1103/PhysRevB.81.085407 81, 085407 (2010). The "ionicity" of an excitation was defined as the amount of charge transfer, from zero for intramolecular excitations to one for pure charge-transfer states. See Fig. for the evolution (reduction) of the ionicity with increasing excitation energy.
    • (2010) Phys. Rev. B , vol.81 , pp. 085407
    • Aryanpour, K.1    Psiachos, D.2    Mazumdar, S.3
  • 101
    • 41749115926 scopus 로고    scopus 로고
    • Quantum-chemical approach to electronic coupling: Application to charge separation and charge recombination pathways in a model molecular donor - Acceptor system for organic solar cells
    • DOI 10.1021/jp711186j
    • See, e.g., for transition rate calculations, T. Kawatsu, V. Coropceanu, A. Ye, and J.-L. Brédas, J. Phys. Chem. C 1932-7447 10.1021/jp711186j 112, 3429 (2008). (Pubitemid 351488336)
    • (2008) Journal of Physical Chemistry C , vol.112 , Issue.9 , pp. 3429-3433
    • Kawatsu, T.1    Coropceanu, V.2    Ye, A.3    Bredas, J.-L.4
  • 104
    • 84879011827 scopus 로고    scopus 로고
    • For a systematic analysis of the convergence of the dielectric properties with respect to the Kohn-Sham basis as implemented in the siesta code for extended semiconducting systems, see, EPJBFY 1434-6028 10.1140/epjb/e2012-30106- 3
    • For a systematic analysis of the convergence of the dielectric properties with respect to the Kohn-Sham basis as implemented in the siesta code for extended semiconducting systems, see H. Hübener, M. A. Pérez-Osorio, P. Ordejón, and F. Giustino, Eur. Phys. J. B EPJBFY 1434-6028 10.1140/epjb/e2012-30106-3 85, 321 (2012).
    • (2012) Eur. Phys. J. B , vol.85 , pp. 321
    • Hübener, H.1    Pérez-Osorio, M.A.2    Ordejón, P.3    Giustino, F.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.