Role of functional groups in surface bonding of planar π-conjugated molecules

被引：65

作者：

Bauer, Oliver ^{[1
]}

Mercurio, Giuseppe ^{[2
,3
]}

Willenbockel, Martin ^{[2
,3
]}

Reckien, Werner ^{[1
]}

Schmitz, Christoph Heinrich ^{[1
]}

Fiedler, Benjamin ^{[1
]}

Soubatch, Serguei ^{[2
,3
]}

Bredow, Thomas ^{[1
]}

Tautz, Frank Stefan ^{[2
,3
]}

Sokolowski, Moritz ^{[1
]}

机构：

[1] Univ Bonn, Inst Phys & Theoret Chem, D-53115 Bonn, Germany

[2] Forschungszentrum Julich, Peter Grunberg Inst PGI 3, D-52425 Julich, Germany

[3] JARA, D-52425 Julich, Germany

来源：

PHYSICAL REVIEW B | 2012年 / 86卷 / 23期

关键词：

METAL-SURFACES; AG(111); PTCDA; CHEMISORPTION; ADSORPTION; DECOMPOSITION; DYNAMICS; NTCDA; AG;

D O I：

10.1103/PhysRevB.86.235431

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The trends in the bonding mechanism of 3,4,9,10-perylenetetracarboxylic acid dianhydride (PTCDA) to the Ag(111), Ag(100), and Ag(110) surfaces were analyzed on the basis of data obtained from x-ray standing waves and dispersion-corrected density functional theory. Of importance are the attractive local O-Ag bonds on the anhydride groups. They are the shorter, the more open the surface is, and lead even to partly repulsive interactions between the perylene core and the surface. In parallel, there is an increasing charge donation from the Ag surface into the pi system of the PTCDA. This synergism explains the out-of-plane distortion of the adsorbed PTCDA and the surface buckling. DOI: 10.1103/PhysRevB.86.235431

引用

页数：11

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