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

共 45 条

[31] Nonequivalence of the generalized gradient approximations PBE and PW91 [J].

Mattsson, Ann E. ;

Armiento, Rickard ;

Schultz, Peter A. ;

Mattsson, Thomas R. .

PHYSICAL REVIEW B, 2006, 73 (19)

[32] REVERSIBLE WORK TRANSITION-STATE THEORY - APPLICATION TO DISSOCIATIVE ADSORPTION OF HYDROGEN [J].

MILLS, G ;

JONSSON, H ;

SCHENTER, GK .

SURFACE SCIENCE, 1995, 324 (2-3) :305-337

[33] Symmetry-Driven Novel Kondo Effect in a Molecule [J].

Minamitani, Emi ;

Tsukahara, Noriyuki ;

Matsunaka, Daisuke ;

Kim, Yousoo ;

Takagi, Noriaki ;

Kawai, Maki .

PHYSICAL REVIEW LETTERS, 2012, 109 (08)

[34] ACCURATE AND SIMPLE ANALYTIC REPRESENTATION OF THE ELECTRON-GAS CORRELATION-ENERGY [J].

PERDEW, JP ;

WANG, Y .

PHYSICAL REVIEW B, 1992, 45 (23) :13244-13249

[35] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[36] Electronic Structure of FePc and Interface Properties on Ag(111) and Au(100) [J].

Petraki, F. ;

Peisert, H. ;

Ayguel, U. ;

Latteyer, F. ;

Uihlein, J. ;

Vollmer, A. ;

Chasse, T. .

JOURNAL OF PHYSICAL CHEMISTRY C, 2012, 116 (20) :11110-11116

[37] Density-Functional Theory with Screened van der Waals Interactions for the Modeling of Hybrid Inorganic-Organic Systems [J].

Ruiz, Victor G. ;

Liu, Wei ;

Zojer, Egbert ;

Scheffler, Matthias ;

Tkatchenko, Alexandre .

PHYSICAL REVIEW LETTERS, 2012, 108 (14)

[38] Improved grid-based algorithm for Bader charge allocation [J].

Sanville, Edward ;

Kenny, Steven D. ;

Smith, Roger ;

Henkelman, Graeme .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2007, 28 (05) :899-908

[39] Spin Tuning of Electron-Doped Metal-Phthalocyanine Layers [J].

Stepanow, Sebastian ;

Lodi Rizzini, Alberto ;

Krull, Cornelius ;

Kavich, Jerald ;

Cezar, Julio C. ;

Yakhou-Harris, Flora ;

Sheverdyaeva, Polina M. ;

Moras, Paolo ;

Carbone, Carlo ;

Ceballos, Gustavo ;

Mugarza, Aitor ;

Gambardella, Pietro .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2014, 136 (14) :5451-5459

[40] Identification of adsorbed phenyl (C6H5) groups on metal surfaces:: Electron-induced dissociation of benzene on Au(111) [J].

Syomin, D ;

Kim, J ;

Koel, BE ;

Ellison, GB .

JOURNAL OF PHYSICAL CHEMISTRY B, 2001, 105 (35) :8387-8394

← 1 2 3 4 5 →