The Key Role of van der Waals Interactions in MPc/Au(111) (M = Co, Fe, H2) Systems Based on First-Principles Calculations
The Key Role of van der Waals Interactions in MPc/Au(111) (M = Co, Fe, H2) Systems Based on First-Principles Calculations
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DOI：
10.1021/jp5074768
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发表时间：
2014-11
影响因子：
3.7
通讯作者：
Shaoyuan Li;Jialei Hao;Feifei Li;Z. Niu;Zhenpeng Hu;Lixin Zhang
中科院分区：
文献类型：
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作者：
Shaoyuan Li;Jialei Hao;Feifei Li;Z. Niu;Zhenpeng Hu;Lixin Zhang
用LDA、PW91和optB86b-VDW泛函对金属酞菁(MPC，M=Co，Fe，H2)在Au(111)表面的吸附进行了第一性原理计算。计算了它们的吸附能、吸附距离、势能面、电子转移性质和迁移势垒，并与文献报道的实验数据进行了比较。结果表明，虽然PW91泛函由于其固有的缺陷而不适用于MPC/Au(111)体系，但LDA和optB86b-VDW泛函给出了更可靠的结果。在三种泛函中，optB86b-VDW泛函的吸附性能最好，说明范德华相互作用在这类吸附体系中起着关键作用。
First-principles calculations for metal–phthalocyanines (MPc, M = Co, Fe, H2) adsorbed on Au(111) surfaces with LDA, PW91, and optB86b-vdW functionals are performed. The adsorption energies, adsorption distances, potential energy surfaces, electron transfer properties, and the migration barriers are calculated and compared with the reported experimental data. Our results show that, while PW91 functional is obviously not suitable for MPc/Au(111) systems due to its intrinsic short comings, LDA and optB86b-vdW functionals give more reliable results. The optB86b-vdW functional has overall the best performance among the three functionals, which indicates that the van der Waals interactions play key roles in such adsorption systems.