Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh
Site-selective adsorption of phthalocyanine on h-BN/Rh(111) nanomesh
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DOI：
10.1039/c4cp01466a
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发表时间：
2014-01-01
影响因子：
3.3
通讯作者：
Groening, Oliver
中科院分区：
文献类型：
--
作者：
Iannuzzi, Marcella;Tran, Fabien;Groening, Oliver
通过实验和计算机模拟研究了酞菁分子H_2Pc和CuPc在h-BN/Rh（111）纳米网上的吸附。我们结合联合收割机STM调查的势能面的探索，导致密度泛函理论计算。这两种方法都表明在h-BN纳米网的所谓孔区域中具有显著的吸附选择性，而孔中的吸附能景观被证明是非常浅的。这可以通过扫描隧道显微镜在77 K下无法稳定地成像分子来看出。通过合理化的位点选择性和分子的流动性来理解结合的性质对于实验和理论都是相当大的挑战。特别是，我们观察到的DFT描述中的功能的选择是至关重要的，能够区分吸附位点，是非常接近的能量和解决低能量障碍。我们的研究揭示了波纹状h-BN层的形状是决定酞菁吸附势能面的细微特征的主导因素。
Experiment and computer simulations were conducted in order to study the adsorption of the phthalocyanine molecules H2Pc and CuPc on the h-BN/Rh(111) nanomesh. We combine STM investigations with the exploration of the potential energy surface as resulting from density functional theory calculations. Both approaches indicate a pronounced adsorption selectivity in the so called pore regions of the h-BN nanomesh, whereas the adsorption energy landscape in the pore turns out to be very shallow. This is seen by the inability to image the molecule stably at 77 K by scanning tunneling microscopy. Understanding the nature of the binding by rationalizing the site-selectivity and the mobility of the molecules is quite a challenge for both experiment and theory. In particular, we observe that the choice of the functional in the DFT description is crucial to be able to discriminate among adsorption sites that are very close in energy and to resolve low energy barriers. Our study reveals how the shape of the corrugated h-BN layer is the dominant factor that determines the subtle features of the potential energy surface for the adsorption of phthalocyanine.