The Key Role of van der Waals Interactions in MPc/Au(111) (M = Co, Fe, H2) Systems Based on First-Principles Calculations

被引：16

作者：

Li, Shaoyuan ^{[1
]}

Hao, Jialei ^{[1
]}

Li, Feifei ^{[1
]}

Niu, Ziping ^{[1
]}

Hu, Zhenpeng ^{[1
,2
]}

Zhang, Lixin ^{[1
]}

机构：

[1] Nankai Univ, Sch Phys, Tianjin 300071, Peoples R China

[2] S China Univ Technol, State Key Lab Luminescent Mat & Devices, Guangzhou 510640, Guangdong, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2014年 / 118卷 / 48期

关键词：

SCANNING-TUNNELING-MICROSCOPY; TOTAL-ENERGY CALCULATIONS; IRON PHTHALOCYANINE; METAL PHTHALOCYANINES; ELECTRONIC STATES; AU(111) SURFACE; ADSORPTION; APPROXIMATIONS; ALGORITHM; ACCURATE;

D O I：

10.1021/jp5074768

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations for metalphthalocyanines (MPc, M = Co, Fe, H-2) 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.

引用

页码：27843 / 27849

页数：7

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