Chemisorption of manganese phthalocyanine on Cu(001) surface promoted by van der Waals interactions

被引：22

作者：

Javaid, S. ^{[1
,2
]}

Lebegue, S. ^{[3
]}

Detlefs, B. ^{[4
]}

Ibrahim, F. ^{[1
,2
]}

Djeghloul, F. ^{[1
,2
]}

Bowen, M. ^{[1
,2
]}

Boukari, S. ^{[1
,2
]}

Miyamachi, T. ^{[5
,6
]}

Arabski, J. ^{[1
,2
]}

Spor, D. ^{[1
,2
]}

Zegenhagen, J. ^{[4
]}

Wulfhekel, W. ^{[5
,6
]}

Weber, W. ^{[1
,2
]}

Beaurepaire, E. ^{[1
,2
]}

Alouani, M. ^{[1
,2
]}

机构：

[1] Univ Strasbourg, CNRS, Inst Phys & Chim Mat Strasbourg, F-67034 Strasbourg 2, France

[2] Univ Strasbourg, CNRS, NIE UMR 7504, F-67034 Strasbourg 2, France

[3] Nancy Univ, Inst Jean Barriol, UMR CNRS 7036, Lab Cristallog Resonance Magnet & Modelisat,CRM2, F-54506 Vandoeuvre Les Nancy, France

[4] ESRF, F-38043 Grenoble, France

[5] Karlsruhe Inst Technol, Inst Phys, D-76131 Karlsruhe, Germany

[6] Karlsruhe Inst Technol, Ctr Funct Nanostruct, D-76131 Karlsruhe, Germany

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 15期

关键词：

ADSORPTION; AG(111); PSEUDOPOTENTIALS; SPINTERFACE; INTERFACE; MOLECULES; CRYSTALS; THIOLATE; CU(111); NTCDA;

D O I：

10.1103/PhysRevB.87.155418

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

van der Waals (vdW) interactions within density functional theory are shown to strongly reduce the distance between manganese phthalocyanine (MnPc) and a Cu(001) surface to that found by x-ray standing wave experiments. Thus, the physisorbed ground state that is predicted within the generalized-gradient approximation formalism is replaced by a chemisorbed ground state once vdW interactions are taken into account. These findings indicate how to systematically obtain the correct theoretical adsorption distance for complex molecules and thus accurately predict the properties of the ensuing molecule/metal interface. The reduction of the experimental work function upon molecular adsorption is satisfactorily accounted for and explained in terms of Friedel-like oscillations of the charge density at the vicinity of the MnPc molecule that change the sign of the charge transfer electric dipole. This shows how vdW interactions can strongly impact charge injection in organic electronic devices. DOI: 10.1103/PhysRevB.87.155418

引用

页数：8

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