126
S. Yanagisawa and I. Hamada
50. D. Holmes, S. Kumaraswamy, A. Matzeger, K.P.C. Vollhardt, On the nature of nonplanarity
in the [n]phenylenes. Chem.-Eur. J. 5, 3399 (1999)
51. S. Yanagisawa, K. Okuma, T. Inaoka, I. Hamada, Recent progress in predicting structural and
electronic properties of organic solids with the van der waals density functional. J. Electron
Spectros. Relat. Phenomena 204, 159 (2015). https://doi.org/10.1016/j.elspec.2015.04.007.
http://www.sciencedirect.com/science/article/pii/S0368204815000754
52. T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvater, K. Lee, P. Hyldgaard, L. Kronik,
J.B. Neaton, Structural and excited-state properties of oligoacene crystals from first principles. Phys. Rev. B 93(11), 115206 (2016)
53. R.B. Campbell, J.M. Robertson, J. Trotter, The crystal structure of hexacene, and a revision
of the crystallographic data for tetracene. Acta Cryst. 15, 289 (1962)
54. H. Yoshida, N. Sato, Grazing-incidence x-ray diffraction study of pentacene thin films with
the bulk phase structure. Appl. Phys. Lett. 89(10), 101919 (2006). https://doi.org/10.1063/1.
2349307
55. S. Schiefer, M. Huth, A. Dobrinevski, B. Nickel, Determination of the crystal structure of
substrate-induced pentacene polymorphs in fiber structured thin films. J. Am. Chem. Soc.
129(34), 10316 (2007). https://doi.org/10.1021/ja0730516
56. M. Watanabe, Y.J. Chang, S.W. Liu, T.H. Chao, K. Goto, M.M. Islam, C.H. Yuan, Y.T. Tao,
T. Shinmyozu, T.J. Chow, The synthesis, crystal structure and charge-transport properties of
hexacene. Nat. Chem. 4, 574 (2012). https://doi.org/10.1038/nchem.1381
57. P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994)
58. G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and
semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15 (1996)
59. G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave
method. Phys. Rev. B 59, 1758 (1999)
60. A.D. Becke, On the large-gradient behavior of the density functional exchange energy. J.
Chem. Phys. 85, 7184 (1986)
61. We used C_h and H_h for our vdW-DF calculations
62. H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13,
5188 (1976). https://doi.org/10.1103/PhysRevB.13.5188
63. F. Murnaghan, The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci.
U. S. A. 30(9), 244 (1944)
64. A.M. Reilly, A. Tkatchenko, Understanding the role of vibrations, exact exchange, and manybody van der waals interactions in the cohesive properties of molecular crystals. J. Chem.
Phys. 139, 024705 (2013)
65. D.J. Carter, A.L. Rohl, Benchmarking calculated lattice parameters and energies of molecular
crystals using van der waals density functionals. J. Chem. Theory Comput. 10(8), 3423 (2014)
66. S.C. Capelli, A. Albinati, S.A. Mason, B.T.M. Willis, Molecular motion in crystalline
naphthalene: analysis of multi-temperature x-ray and neutron diffraction data. J. Phys. Chem.
A 110(41), 11695 (2006). https://doi.org/10.1021/jp062953a
67. S.L. Chaplot, N. Lehner, G.S. Pawley, The structure of anthracene-d 1 0 at 16 K using
neutron diffraction. Acta Crystallogr. B 38(2), 483 (1982). https://doi.org/10.1107/
S0567740882003239
68. M.V. Roux, M. Temprado, J.S. Chickos, Y. Nagano, Critically evaluated thermochemical
properties of polycyclic aromatic hydrocarbons. J. Phys. Chem. Ref. Data 37(4), 1855 (2008).
https://doi.org/10.1063/1.2955570
69. A.D. Becke, E.R. Johnson, Exchange-hole dipole moment and the dispersion interaction
revisited. J. Chem. Phys. 127, 154108 (2007)
70. A.D. Becke, E.R. Johnson, A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. J. Chem. Phys. 127, 124108 (2007)
71. N. Geacintov, M. Pope, Low-lying valence band states and intrinsic photoconductivity in
crystalline anthracene and tetracene. J. Chem. Phys. 50(2), 814 (1969)
72. C.L. Braun, G.M. Dobbs, Intrinsic photoconductivity in naphthalene single crystals. J. Chem.
Phys. 53(7), 2718 (1970)
S. Yanagisawa and I. Hamada
50. D. Holmes, S. Kumaraswamy, A. Matzeger, K.P.C. Vollhardt, On the nature of nonplanarity
in the [n]phenylenes. Chem.-Eur. J. 5, 3399 (1999)
51. S. Yanagisawa, K. Okuma, T. Inaoka, I. Hamada, Recent progress in predicting structural and
electronic properties of organic solids with the van der waals density functional. J. Electron
Spectros. Relat. Phenomena 204, 159 (2015). https://doi.org/10.1016/j.elspec.2015.04.007.
http://www.sciencedirect.com/science/article/pii/S0368204815000754
52. T. Rangel, K. Berland, S. Sharifzadeh, F. Brown-Altvater, K. Lee, P. Hyldgaard, L. Kronik,
J.B. Neaton, Structural and excited-state properties of oligoacene crystals from first principles. Phys. Rev. B 93(11), 115206 (2016)
53. R.B. Campbell, J.M. Robertson, J. Trotter, The crystal structure of hexacene, and a revision
of the crystallographic data for tetracene. Acta Cryst. 15, 289 (1962)
54. H. Yoshida, N. Sato, Grazing-incidence x-ray diffraction study of pentacene thin films with
the bulk phase structure. Appl. Phys. Lett. 89(10), 101919 (2006). https://doi.org/10.1063/1.
2349307
55. S. Schiefer, M. Huth, A. Dobrinevski, B. Nickel, Determination of the crystal structure of
substrate-induced pentacene polymorphs in fiber structured thin films. J. Am. Chem. Soc.
129(34), 10316 (2007). https://doi.org/10.1021/ja0730516
56. M. Watanabe, Y.J. Chang, S.W. Liu, T.H. Chao, K. Goto, M.M. Islam, C.H. Yuan, Y.T. Tao,
T. Shinmyozu, T.J. Chow, The synthesis, crystal structure and charge-transport properties of
hexacene. Nat. Chem. 4, 574 (2012). https://doi.org/10.1038/nchem.1381
57. P.E. Blöchl, Projector augmented-wave method. Phys. Rev. B 50, 17953 (1994)
58. G. Kresse, J. Furthmüller, Efficiency of ab-initio total energy calculations for metals and
semiconductors using a plane-wave basis set. Comput. Mater. Sci. 6, 15 (1996)
59. G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave
method. Phys. Rev. B 59, 1758 (1999)
60. A.D. Becke, On the large-gradient behavior of the density functional exchange energy. J.
Chem. Phys. 85, 7184 (1986)
61. We used C_h and H_h for our vdW-DF calculations
62. H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13,
5188 (1976). https://doi.org/10.1103/PhysRevB.13.5188
63. F. Murnaghan, The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci.
U. S. A. 30(9), 244 (1944)
64. A.M. Reilly, A. Tkatchenko, Understanding the role of vibrations, exact exchange, and manybody van der waals interactions in the cohesive properties of molecular crystals. J. Chem.
Phys. 139, 024705 (2013)
65. D.J. Carter, A.L. Rohl, Benchmarking calculated lattice parameters and energies of molecular
crystals using van der waals density functionals. J. Chem. Theory Comput. 10(8), 3423 (2014)
66. S.C. Capelli, A. Albinati, S.A. Mason, B.T.M. Willis, Molecular motion in crystalline
naphthalene: analysis of multi-temperature x-ray and neutron diffraction data. J. Phys. Chem.
A 110(41), 11695 (2006). https://doi.org/10.1021/jp062953a
67. S.L. Chaplot, N. Lehner, G.S. Pawley, The structure of anthracene-d 1 0 at 16 K using
neutron diffraction. Acta Crystallogr. B 38(2), 483 (1982). https://doi.org/10.1107/
S0567740882003239
68. M.V. Roux, M. Temprado, J.S. Chickos, Y. Nagano, Critically evaluated thermochemical
properties of polycyclic aromatic hydrocarbons. J. Phys. Chem. Ref. Data 37(4), 1855 (2008).
https://doi.org/10.1063/1.2955570
69. A.D. Becke, E.R. Johnson, Exchange-hole dipole moment and the dispersion interaction
revisited. J. Chem. Phys. 127, 154108 (2007)
70. A.D. Becke, E.R. Johnson, A unified density-functional treatment of dynamical, nondynamical, and dispersion correlations. J. Chem. Phys. 127, 124108 (2007)
71. N. Geacintov, M. Pope, Low-lying valence band states and intrinsic photoconductivity in
crystalline anthracene and tetracene. J. Chem. Phys. 50(2), 814 (1969)
72. C.L. Braun, G.M. Dobbs, Intrinsic photoconductivity in naphthalene single crystals. J. Chem.
Phys. 53(7), 2718 (1970)