Geometry and electronic structure of lead phthalocyanine: Quantum calculations via density-functional theory and photoemission measurements
Geometry and electronic structure of lead phthalocyanine: Quantum calculations via density-functional theory and photoemission measurements
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DOI：
10.1103/physrevb.68.235105
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发表时间：
2003-12
影响因子：
3.7
通讯作者：
N. Papageorgiou;Y. Ferro;E. Salomon;A. Allouche;J. Layet;L. Giovanelli;G. L. Lay
中科院分区：
文献类型：
--
作者：
N. Papageorgiou;Y. Ferro;E. Salomon;A. Allouche;J. Layet;L. Giovanelli;G. L. Lay
我们计算了孤立的铅-酞菁(PBPC)分子基态的几何构型和电子结构。我们用DMOL3程序进行了所有的电子计算，包括密度泛函理论形式中的相对论效应。在第一部分中，我们给出了计算的几何形状，并将其与以前的三斜和单斜PbPC晶体的X射线衍射测量进行了比较。在第二部分中，我们描述了计算的PBPC分子的基态电子结构，并将其与高分辨率同步辐射光电子能谱测量PBPC薄膜的价带和芯能级进行了比较。
We have calculated the geometry and the electronic structure of the isolated lead-phthalocyanine (PbPc) molecule in its ground state. We have carried out all electron calculations, including relativistic effects in the density-functional theory formalism using the DMOL 3 code. In the first part we present the calculated geometry, which we compare to previous x-ray diffraction measurements of the triclinic and monoclinic PbPc crystals. In the second part, we describe the calculated ground-state electronic structure of the PbPc molecule, which we compare to high-resolution synchrotron-radiation photoelectron spectroscopy measurements of the valence bands and core levels of a thin PbPc film.