Coupled Cluster Studies of Ionization Potentials and Electron Affinities of Single-Walled Carbon Nanotubes.

In this paper, we apply equation-of-motion coupled cluster (EOM-CC) methods in the studies of the vertical ionization potentials (IPs) and electron affinities (EAs) for a series of single-walled carbon nanotubes (SWCNT). The EOM-CC formulations for IPs and EAs employing excitation manifolds spanned by single and double excitations (IP/EA-EOM-CCSD) are used to study the IPs and EAs of the SWCNTs as a function of the nanotube length. Several armchair nanotubes corresponding to C20nH20 models with n = 2-6 have been used in benchmark calculations. In agreement with previous studies, we demonstrate that the electronegativity of C20nH20 systems remains, to a large extent, independent of the nanotube length. We also compare IP/EA-EOM-CCSD results with those obtained with coupled cluster models with single and double excitations corrected by perturbative triples, CCSD(T), and density functional theory (DFT) using global and range-separated hybrid exchange-correlation functionals.

[1]  B. Peng,et al.  Coupled-cluster Green's function: Analysis of properties originating in the exponential parametrization of the ground-state wave function , 2016 .

[2]  K. Kowalski,et al.  Coupled cluster Green function: Model involving single and double excitations. , 2016, The Journal of chemical physics.

[3]  J. V. Ortiz,et al.  Accurate Ionization Potentials and Electron Affinities of Acceptor Molecules IV: Electron-Propagator Methods. , 2016, Journal of chemical theory and computation.

[4]  K. Kowalski,et al.  Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes , 2015 .

[5]  J. Simons,et al.  General-Order Many-Body Green's Function Method. , 2015, Journal of chemical theory and computation.

[6]  K. Kowalski,et al.  Coupled-cluster representation of Green function employing modified spectral resolutions of similarity transformed Hamiltonians. , 2014, The Journal of chemical physics.

[7]  Mark Jarrell,et al.  Equation of motion coupled cluster methods for electron attachment and ionization potential in fullerenes C60 and C70. , 2014, The Journal of chemical physics.

[8]  Lucia Reining,et al.  Cumulant expansion of the retarded one-electron Green function , 2014 .

[9]  Monika Srebro,et al.  Delocalization error and "functional tuning" in Kohn-Sham calculations of molecular properties. , 2014, Accounts of chemical research.

[10]  I. K. Petrushenko,et al.  Ionization potentials and structural properties of finite-length single-walled carbon nanotubes: DFT study , 2013 .

[11]  Niranjan Govind,et al.  Near and Above Ionization Electronic Excitations with Non-Hermitian Real-Time Time-Dependent Density Functional Theory. , 2013, Journal of chemical theory and computation.

[12]  J. V. Ortiz.  Electron propagator theory: an approach to prediction and interpretation in quantum chemistry , 2013 .

[13]  Michiel J. van Setten,et al.  The GW-Method for Quantum Chemistry Applications: Theory and Implementation. , 2013, Journal of chemical theory and computation.

[14]  Leeor Kronik,et al.  Excitation Gaps of Finite-Sized Systems from Optimally Tuned Range-Separated Hybrid Functionals. , 2012, Journal of chemical theory and computation.

[15]  Leeor Kronik,et al.  Quasiparticle spectra from a nonempirical optimally tuned range-separated hybrid density functional. , 2012, Physical review letters.

[16]  Bruno Pignataro,et al.  Carbon nanotubes and organic solar cells , 2012 .

[17]  S. Louie,et al.  Simple approximate physical orbitals for GW quasiparticle calculations. , 2011, Physical review letters.

[18]  Tjerk P. Straatsma,et al.  NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations , 2010, Comput. Phys. Commun..

[19]  Roi Baer,et al.  Tuned range-separated hybrids in density functional theory. , 2010, Annual review of physical chemistry.

[20]  Kazuhiro Saito,et al.  Origin of the open-circuit voltage of organic thin-film solar cells based on conjugated polymers , 2009 .

[21]  F. Buonocore,et al.  Ab initio calculations of electron affinity and ionization potential of carbon nanotubes , 2008, Nanotechnology.

[22]  S. Louie,et al.  Renormalization of molecular electronic levels at metal-molecule interfaces. , 2006, Physical review letters.

[23]  V. Popov.  Carbon Nanotubes: Properties and Applications , 2006 .

[24]  T. Kotani,et al.  Quasiparticle self-consistent GW theory. , 2005, Physical review letters.

[25]  T. Kotani,et al.  All-electron self-consistent GW approximation: application to Si, MnO, and NiO. , 2003, Physical review letters.

[26]  C. Brabec,et al.  Origin of the Open Circuit Voltage of Plastic Solar Cells , 2001 .

[27]  K. Hirao,et al.  A long-range correction scheme for generalized-gradient-approximation exchange functionals , 2001 .

[28]  J. Rehr,et al.  Theoretical approaches to x-ray absorption fine structure , 2000 .

[29]  Jochen Schirmer,et al.  A consistent third-order propagator method for electronic excitation , 1999 .

[30]  V. Barone,et al.  Toward reliable density functional methods without adjustable parameters: The PBE0 model , 1999 .

[31]  Herbert Shea,et al.  Single- and multi-wall carbon nanotube field-effect transistors , 1998 .

[32]  A. Ankudinov,et al.  REAL-SPACE MULTIPLE-SCATTERING CALCULATION AND INTERPRETATION OF X-RAY-ABSORPTION NEAR-EDGE STRUCTURE , 1998 .

[33]  J. V. Ortiz.  A nondiagonal, renormalized extension of partial third-order quasiparticle theory: Comparisons for closed-shell ionization energies , 1998 .

[34]  J. V. Ortiz.  Partial third‐order quasiparticle theory: Comparisons for closed‐shell ionization energies and an application to the Borazine photoelectron spectrum , 1996 .

[35]  H. Meyer,et al.  Block Lanczos and many-body theory: Application to the one-particle Green's function , 1996 .

[36]  John F. Stanton,et al.  Perturbative treatment of the similarity transformed Hamiltonian in equation‐of‐motion coupled‐cluster approximations , 1995 .

[37]  Rodney J. Bartlett,et al.  Equation of motion coupled cluster method for electron attachment , 1995 .

[38]  T. Ichihashi,et al.  Single-shell carbon nanotubes of 1-nm diameter , 1993, Nature.

[39]  Cederbaum,et al.  Configuration-interaction formulation of the Dyson equation. , 1992, Physical review. A, Atomic, molecular, and optical physics.

[40]  S. Iijima.  Helical microtubules of graphitic carbon , 1991, Nature.

[41]  G. Scuseria,et al.  Comparison of coupled-cluster methods which include the effects of connected triple excitations , 1990 .

[42]  John D. Watts,et al.  Non-iterative fifth-order triple and quadruple excitation energy corrections in correlated methods , 1990 .

[43]  M. Head‐Gordon,et al.  A fifth-order perturbation comparison of electron correlation theories , 1989 .

[44]  W. Kutzelnigg,et al.  Time‐independent theory of one‐particle Green’s functions , 1989 .

[45]  T. H. Dunning.  Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen , 1989 .

[46]  G. Scuseria,et al.  Calculation of spectra and spin–spin coupling constants using a coupled–cluster polarization propagator method , 1987 .

[47]  S. C. O'brien,et al.  C60: Buckminsterfullerene , 1985, Nature.

[48]  Lorenz S. Cederbaum,et al.  Computational methods for the one-particle green's function , 1984 .

[49]  Lorenz S. Cederbaum,et al.  New approach to the one-particle Green's function for finite Fermi systems , 1983 .

[50]  Jochen Schirmer,et al.  Beyond the random-phase approximation: A new approximation scheme for the polarization propagator , 1982 .

[51]  R. Bartlett,et al.  A full coupled‐cluster singles and doubles model: The inclusion of disconnected triples , 1982 .

[52]  B. T. Pickup,et al.  A method for molecular ionization potentials , 1980 .

[53]  P. Jørgensen,et al.  Frequency dependent polarizabilities in a multiconfigurational time dependent Hartree-Fock approximation , 1980 .

[54]  Lorenz S. Cederbaum,et al.  One-body Green's function for atoms and molecules: theory and application , 1975 .

[55]  J. Pople,et al.  Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules , 1972 .

[56]  L. Hedin.  NEW METHOD FOR CALCULATING THE ONE-PARTICLE GREEN'S FUNCTION WITH APPLICATION TO THE ELECTRON-GAS PROBLEM , 1965 .

[57]  G. Diercksen,et al.  On the accuracy of ionization potentials calculated by Green’s functions , 1999 .

[58]  John F. Stanton,et al.  INVESTIGATION OF AN ASYMMETRIC TRIPLE-EXCITATION CORRECTION FOR COUPLED-CLUSTER ENERGIES , 1998 .