Electronic structures of CuPc on a Ag(110) surface

Copper phthalocyanines (CuPc) on a Ag(110) surface have been studied by ultraviolet photoemission spectroscopy (UPS). On depositing CuPc organic films, the features from the substrate 3d valence fade and four new features corresponding to the adsorbed molecules emerge at 1.68, 4.45, 6.36 and 9.20 eV below the Fermi level. These features shift in binding energy with increasing thickness of the organic films. In the case of a monolayer, angle-resolved UPS measurements suggest that the molecular plane is nearly parallel to the substrate. Further theoretical calculation indicates that the adsorption of CuPc on a hollow site is the most favourable configuration, and the separation between the adsorbate and the substrate is about 2.7 Å.

[1]  Qiao Chen,et al.  The growth of thin fluorescein films on Ag (1 1 0) , 2006 .

[2]  A. Baratoff,et al.  Site-selective adsorption of naphthalene-tetracarboxylic-dianhydride on Ag(110) : First-principles calculations , 2006, cond-mat/0602496.

[3]  B. Botters,et al.  The ordered thin-film growth of organic semiconductor on Ag(110). , 2006, The Journal of chemical physics.

[4]  David Cahen,et al.  Energetics of molecular interfaces , 2005 .

[5]  Z. Jianhua,et al.  The electronic states of ordered thin films of perylene on Ag (1 1 0) , 2004 .

[6]  Z. Jianhua,et al.  The growth of perylene on Ru(0001). , 2004, The Journal of chemical physics.

[7]  Antoine Kahn,et al.  Impact of an interface dipole layer on molecular level alignment at an organic-conductor interface studied by ultraviolet photoemission spectroscopy , 2004 .

[8]  B. Lu,et al.  Photoemission study of an N, N'-bis-(1-naphthyl)-N, N'-diphenyl-1, 1'-biphenyl-4,4'-diamine overlayer on Ag(111) , 2003 .

[9]  M. Betti,et al.  CuPc molecules adsorbed on Au(1 1 0)-(1 × 2): growth morphology and evolution of valence band states , 2003, cond-mat/0303617.

[10]  B. Delley Hardness conserving semilocal pseudopotentials , 2002 .

[11]  C. Wöll,et al.  Novel mechanism for molecular self-assembly on metal substrates: unidirectional rows of pentacene on Cu(110) produced by a substrate-mediated repulsion. , 2001, Physical review letters.

[12]  S. T. Lee,et al.  Vibrational and photoemission study of the interface between phenyl diamine and indium tin oxide , 2001 .

[13]  R. Masel,et al.  Vibrational/HREELS, UV/HREELS, and temperature-programmed desorption of benzene and hydrogen on (2×1)Pt(1 1 0) , 2001 .

[14]  B. Delley From molecules to solids with the DMol3 approach , 2000 .

[15]  H. Ozaki Growth of organic ultrathin films studied by Penning ionization electron and ultraviolet photoelectron spectroscopies: Pentacene , 2000 .

[16]  D. Zahn,et al.  PTCDA film formation on Si(111):H-1×1 surface: total current spectroscopy monitoring , 2000 .

[17]  Joachim,et al.  Nanoscale science of single molecules using local probes , 1999, Science.

[18]  E. Umbach,et al.  Surface “architecture” with large organic molecules: interface order and epitaxy , 1998 .

[19]  Burke,et al.  Generalized Gradient Approximation Made Simple. , 1996, Physical review letters.

[20]  Kresse,et al.  Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. , 1996, Physical review. B, Condensed matter.

[21]  B. Delley An all‐electron numerical method for solving the local density functional for polyatomic molecules , 1990 .

[22]  Wilson,et al.  High-resolution imaging of copper-phthalocyanine by scanning-tunneling microscopy. , 1989, Physical review letters.

[23]  H. Monkhorst,et al.  SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS , 1976 .

[24]  C. Brown,et al.  Crystal structure of ?-copper phthalocyanine , 1968 .