Department of Physics and Astronomy, Uppsala University, Box 516, Uppsala 75120, Sweden.
J Chem Phys. 2014 Mar 28;140(12):124711. doi: 10.1063/1.4868139.
We have studied the adsorption of copper-phthalocyanine on Au(111) by means of van der Waals corrected density functional theory using the Tkatchenko-Scheffler method. We have compared the element and site resolved adsorption distances to recent experimental normal-incident X-ray standing wave measurements. The measured adsorption distances could be reproduced within a deviation of 1% for the Cu atom, 1% for the C atoms, and 2% for the N atoms. The molecule was found to have a magnetic moment of 1 μB distributed over the Cu and the N atoms of the pyrrole ring. Simulated scanning tunnel microscopy images based on the total and on the spin-resolved differential charge densities are provided for bias voltages of -1.45 and 1.45 eV.
我们使用 Tkatchenko-Scheffler 方法通过范德华修正密度泛函理论研究了铜酞菁在 Au(111)上的吸附。我们将元素和位分辨吸附距离与最近的实验正常入射 X 射线驻波测量进行了比较。对于 Cu 原子、C 原子和 N 原子，测量的吸附距离可以在 1%的偏差内重现。该分子被发现具有 1 μB 的磁矩，分布在吡咯环的 Cu 和 N 原子上。提供了基于总电荷密度和自旋分辨差分电荷密度的模拟扫描隧道显微镜图像，偏置电压分别为-1.45 和 1.45 eV。
