Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111)

Willi Auwaerter; Knud Seufert; Florian Klappenberger; Joachim Reichert; Alexander Weber-Bargioni; Alberto Verdini; Dean Cvetko; Martina DellAngela; Luca Floreano; Albano Cossaro; Gregor Bavdek; Alberto Morgante; Ari P. Seitsonen; Johannes V. Barth

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Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111)

机译：Ag（111）上Co-四苯基卟啉层的特定位置电子和几何界面结构

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We present a combined multimethod experimental and theoretical study of the geometric and electronic properties of Co-tetraphenyl-porphyrin (Co-TPP) molecules adsorbed on a Ag(111) surface. Scanning tunneling microscopy (STM) topographs reveal that Co-TPP forms highly regular arrays with a square unit cell. Hereby, the Co-TPP molecules do not occupy a unique adsorption site on the Ag(111) atomic lattice. The central Co atom of the Co-TPP is found to reside predominantly above fcc and hcp hollow sites of the substrate, as determined from the photoelectron diffraction patterns. A strong adsorption-induced deformation of Co-TPP involving a saddle-shaped macrocycle is evidenced by high-resolution STM images and quantified by near-edge x-ray absorption fine-structure measurements. By scanning tunneling spectroscopy we resolved discrete molecular electronic states and mapped the pertaining spatial charge-density distribution. Specifically, we discuss the interaction of orbitals originating from the Co-metal center with the porphyrin macrocycle and show that the varying adsorption sites induce a modulation in the Co-TPP lowest unoccupied molecular orbital. These findings are corroborated by density-functional-theory calculations.

机译：我们提出了结合多方法实验和理论研究的Co-TPP分子（Co-TPP）分子吸附在Ag（111）表面上的几何和电子性质。扫描隧道显微镜（STM）地形图显示，Co-TPP与正方形晶胞形成高度规则的阵列。因此，Co-TPP分子不会在Ag（111）原子晶格上占据唯一的吸附位点。由光电子衍射图确定，发现Co-TPP的中心Co原子主要位于衬底的fcc和hcp中空位点上方。高分辨率的STM图像证明了Co-TPP强烈吸附引起的马鞍形大环变形，并通过近边缘X射线吸收精细结构测量对其进行了量化。通过扫描隧道光谱，我们解析了离散的分子电子态，并绘制了相关的空间电荷密度分布。具体来说，我们讨论了源自钴金属中心的轨道与卟啉大环的相互作用，并显示了变化的吸附位点诱导了Co-TPP最低未占据分子轨道的调节。密度泛函理论计算证实了这些发现。

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《Physical review》 |2010年第24期|P.245403.1-245403.14|共14页
作者
Willi Auwaerter; Knud Seufert; Florian Klappenberger; Joachim Reichert; Alexander Weber-Bargioni; Alberto Verdini; Dean Cvetko; Martina DellAngela; Luca Floreano; Albano Cossaro; Gregor Bavdek; Alberto Morgante; Ari P. Seitsonen; Johannes V. Barth;
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作者单位

Department of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia, Canada V6T1Z4 Physik Department E20, Technische Universitaet Muenchen, D-85748 Garching, Germany;

rnPhysik Department E20, Technische Universitaet Muenchen, D-85748 Garching, Germany;

rnPhysik Department E20, Technische Universitaet Muenchen, D-85748 Garching, Germany;

rnDepartment of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia, Canada V6T1Z4;

rnDepartment of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia, Canada V6T1Z4;

rnCNR-IOM Laboratorio TASC, Basovizza SS-I4, Km 163.5, I-34149 Trieste, Italy;

rnDepartment of Physics, University of Ljubljana, Ljubljana, Slovenia;

rnCNR-IOM Laboratorio TASC, Basovizza SS-I4, Km 163.5, I-34149 Trieste, Italy;

rnCNR-IOM Laboratorio TASC, Basovizza SS-I4, Km 163.5, I-34149 Trieste, Italy;

rnCNR-IOM Laboratorio TASC, Basovizza SS-I4, Km 163.5, I-34149 Trieste, Italy;

rnDepartment of Physics, University of Ljubljana, Ljubljana, Slovenia;

rnCNR-IOM Laboratorio TASC, Basovizza SS-I4, Km 163.5, I-34149 Trieste, Italy Department of Physics, University of Trieste, Trieste, Italy;

rnIMPMC, CNRS and Universite Pierre et Marie Curie, 4 place Jussieu, case 115, F-75252 Paris, France Institute of Physical Chemistry, University of Zurich, Winterthurerstr. 190, CH-8057 Zurich, Switzerland;

rnDepartment of Physics & Astronomy, University of British Columbia, Vancouver, British Columbia, Canada V6T1Z4 Physik Department E20, Technische Universitaet Muenchen, D-85748 Garching, Germany;

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chemisorption/physisorption: adsorbates on surfaces; electron states at surfaces and interfaces; general molecular conformation and symmetry; stereochemistry; self-assembly;

机译：化学吸附/物理吸附：表面吸附物;表面和界面的电子态;一般分子构象和对称性;立体化学自组装;

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Site-specific electronic and geometric interface structure of Co-tetraphenyl-porphyrin layers on Ag(111)

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