Atomic structure of nickel phthalocyanine probed by X-ray absorption spectroscopy and density functional simulations

[1]  D. Cabaret,et al.  First-principles calculations of X-ray absorption spectra at the K-edge of 3d transition metals: an electronic structure analysis of the pre-edge. , 2010, Physical chemistry chemical physics : PCCP.

[2]  Stefan Goedecker,et al.  ABINIT: First-principles approach to material and nanosystem properties , 2009, Comput. Phys. Commun..

[3]  Y. Zubavichus,et al.  Structural Materials Science end-station at the Kurchatov Synchrotron Radiation Source: Recent instrumentation upgrades and experimental results , 2009 .

[4]  M Newville,et al.  ATHENA, ARTEMIS, HEPHAESTUS: data analysis for X-ray absorption spectroscopy using IFEFFIT. , 2005, Journal of synchrotron radiation.

[5]  Xavier Gonze,et al.  A brief introduction to the ABINIT software package , 2005 .

[6]  D. Wróbel,et al.  Mixtures of organic macrocycles for applications in solar cell devices , 2003 .

[7]  Michael Hanack,et al.  Molecular Engineering of Peripherally And Axially Modified Phthalocyanines for Optical Limiting and Nonlinear Optics , 2003 .

[8]  Matthieu Verstraete,et al.  First-principles computation of material properties: the ABINIT software project , 2002 .

[9]  J. Durrant,et al.  New peripherally-substituted naphthalocyanines: synthesis, characterisation and evaluation in dye-sensitised photoelectrochemical solar cells , 2002 .

[10]  A. Flank,et al.  Fourier filtration of XANES as a source of quantitative information of interatomic distances and coordination numbers in crystalline minerals and amorphous compounds , 2001 .

[11]  Meng-Sheng Liao,et al.  Electronic structure and bonding in metal phthalocyanines, Metal=Fe, Co, Ni, Cu, Zn, Mg , 2001 .

[12]  Y. Joly,et al.  X-ray absorption near-edge structure calculations beyond the muffin-tin approximation , 2001 .

[13]  C. Ruan,et al.  The molecular structure of copper- and nickel-phthalocyanine as determined by gas-phase electron diffraction and ab initio/DFT computations , 2000 .

[14]  Eugeny A. Lukyanets,et al.  Phthalocyanines as Photosensitizers in the Photodynamic Therapy of Cancer , 1999 .

[15]  A. Persoons,et al.  Synthesis, Self-Assembly, and Nonlinear Optical Properties of Conjugated Helical Metal Phthalocyanine Derivatives , 1999 .

[16]  M. Scheffler,et al.  Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory , 1998, cond-mat/9807418.

[17]  N. McKeown.  Phthalocyanine Materials: Synthesis, Structure and Function , 1998 .

[18]  V. Shuvaeva,et al.  Determination of the local structure of NbO6 octahedra in the orthorhombic phase of a KNbO3 crystal using EXAFS , 1998 .

[19]  Stefan Goedecker,et al.  Fast Radix 2, 3, 4, and 5 Kernels for Fast Fourier Transformations on Computers with Overlapping Multiply-Add Instructions , 1997, SIAM J. Sci. Comput..

[20]  K. Burke,et al.  Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] , 1997 .

[21]  E. Stern,et al.  Analysis of multiple-scattering XAFS data using theoretical standards , 1995 .

[22]  I Rosenthal,et al.  PHTHALOCYANINES AS PHOTODYNAMIC SENSITIZERS * , 1991, Photochemistry and photobiology.

[23]  Martins,et al.  Efficient pseudopotentials for plane-wave calculations. , 1991, Physical review. B, Condensed matter.

[24]  T. Marks,et al.  Chemical, Spectral, Structural, and Charge Transport Properties of the 'Molecular Metals' Produced by Iodination of Nickel Phthalocyanine. , 1980 .

[25]  D. Shanno,et al.  Optimal conditioning of quasi-Newton methods , 1970 .

[26]  C. G. Broyden.  The convergence of single-rank quasi-Newton methods , 1970 .

[27]  J. Speakman.  The crystal structure of an analogue of nickel phthalocyanine , 1953 .

[28]  J. Rehr,et al.  MULTIPLE-SCATTERING X-RAY-ABSORPTION FINE-STRUCTURE DEBYE-WALLER FACTOR CALCULATIONS , 1999 .

[29]  A. Lever,et al.  Phthalocyanines : properties and applications , 1989 .

[30]  D. Koningsberger,et al.  X-ray absorption : principles, applications, techniques of EXAFS, SEXAFS and XANES , 1988 .

[31]  D. Goldfarb.  A family of variable-metric methods derived by variational means , 1970 .

[32]  J. Robertson,et al.  37. An X-ray study of the phthalocyanines. Part III. Quantitative structure determination of nickel phthalocyanine , 1937 .