title: Computation of Nonretarded London Dispersion Coefficients and Hamaker Constants of Copper Phthalocyanine.
abstract: A time-dependent density functional theory (TDDFT) scheme has been validated for predictions of the dispersion coefficients of five molecules (H2O, NH3, CO2, C6H6, and pentane) and for predictions of the static dipole polarizabilities of three organometallic compounds (TiCl4, OsO4, and Ge(CH3)4). The convergence of grid spacing has been examined, and two types of pseudopotentials and 13 density functionals have been tested. The nonretarded Hamaker constants A11 are calculated by employing a semiempirical parameter a along with the standard Hamaker constant equation. The parameter a is optimized against six accurate Hamaker constants obtained from the full Lifshitz theory. The dispersion coefficients of copper phthalocyanine CuPc and CuPc-SO3H are then computed. Using the theoretical densities of ρ1 = 1.63 and 1.62 g/cm(3), the Hamaker constants A11 of crystalline α-CuPc and β-CuPc are found to be 14.73 × 10(-20) and 14.66 × 10(-20) J, respectively. Using the experimentally derived density of ρ1 = 1.56 g/cm(3) for a commercially available β-CuPc (nanoparticles of ∼90 nm hydrodynamic diameter), A11 = 13.52 × 10(-20) J is found. Its corresponding effective Hamaker constant in water (A121) is calculated to be 3.07 × 10(-20) J. All computed A11 values for CuPc are noted to be higher than those reported previously.
authors.affiliation: Commercial Print Engine Lab, HP Laboratories, Hewlett-Packard Co., 1501 Page Mill Road, Palo Alto, California 94304.|School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907-2100.
authors.forename: Yan
authors.initials: Y
authors.lastname: Zhao
authors.affiliation: Commercial Print Engine Lab, HP Laboratories, Hewlett-Packard Co., 1501 Page Mill Road, Palo Alto, California 94304.|School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907-2100.
authors.forename: Hou T
authors.initials: HT
authors.lastname: Ng
authors.affiliation: Commercial Print Engine Lab, HP Laboratories, Hewlett-Packard Co., 1501 Page Mill Road, Palo Alto, California 94304.|School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907-2100.
authors.forename: Eric
authors.initials: E
authors.lastname: Hanson
authors.affiliation: Commercial Print Engine Lab, HP Laboratories, Hewlett-Packard Co., 1501 Page Mill Road, Palo Alto, California 94304.|School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907-2100.
authors.forename: Jiannan
authors.initials: J
authors.lastname: Dong
authors.affiliation: Commercial Print Engine Lab, HP Laboratories, Hewlett-Packard Co., 1501 Page Mill Road, Palo Alto, California 94304.|School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907-2100.
authors.forename: David S
authors.initials: DS
authors.lastname: Corti
authors.affiliation: Commercial Print Engine Lab, HP Laboratories, Hewlett-Packard Co., 1501 Page Mill Road, Palo Alto, California 94304.|School of Chemical Engineering, Purdue University, 480 Stadium Mall Drive, West Lafayette, Indiana 47907-2100.
authors.forename: Elias I
authors.initials: EI
authors.lastname: Franses