Visualizing the frontier orbitals of a conformationally adapted metalloporphyrin.
Visualizing the frontier orbitals of a conformationally adapted metalloporphyrin.
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DOI：
10.1002/cphc.200700600
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发表时间：
2008-01
期刊：
影响因子：
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通讯作者：
A. Weber-Bargioni;W. Auwärter;F. Klappenberger;J. Reichert;S. Lefrançois;T. Strunskus;C. Wöll;A. Schiffrin;Y. Pennec;J. Barth
中科院分区：
文献类型：
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作者：
A. Weber-Bargioni;W. Auwärter;F. Klappenberger;J. Reichert;S. Lefrançois;T. Strunskus;C. Wöll;A. Schiffrin;Y. Pennec;J. Barth
我们在分子水平上研究了Co(II)四苯基卟啉分子吸附在铜(111)表面的几何和电子性质。低温扫描隧道显微镜和近边X射线吸收精细结构观察相结合，揭示了金属衬底如何诱导构象适应到扭曲的马鞍形几何结构。通过扫描隧道光谱，我们确定了分子的离散能级，并绘制了它们的空间电子密度分布。这些结果，加上一个简单的理论描述，提供了前线分子轨道形状和分子内结构特征之间的直接关联。
We present a molecular-level study of the geometric and electronic properties of Co(II) tetraphenylporphyrin molecules adsorbed on the Cu(111) surface. A combination of low-temperature scanning tunneling microscopy and near-edge X-ray absorption fine structure observations reveals how the metal substrate induces a conformational adaptation into a distorted saddle-shaped geometry. By scanning tunneling spectroscopy we identified the discrete energy levels of the molecule and mapped their spatial electron-density distributions. These results, along with a simple theoretical description, provide a direct correlation between the shape of frontier molecular orbitals and intramolecular structural features.