Graphene on Ir(111): Physisorption with Chemical Modulation

被引：271

作者：

Busse, Carsten ^{[1
]}

Lazic, Predrag ^{[2
,3
]}

Djemour, Rabie ^{[1
,4
]}

Coraux, Johann ^{[5
]}

Gerber, Timm ^{[1
]}

Atodiresei, Nicolae ^{[2
,3
,4
]}

Caciuc, Vasile ^{[2
,3
,4
]}

Brako, Radovan ^{[6
]}

N'Diaye, Alpha T. ^{[1
]}

Bluegel, Stefan ^{[2
,3
,4
]}

Zegenhagen, Joerg ^{[7
]}

Michely, Thomas ^{[1
]}

机构：

[1] Univ Cologne, Inst Phys 2, D-50937 Cologne, Germany

[2] Forschungszentrum Julich, IAS, D-52425 Julich, Germany

[3] PGI, D-52425 Julich, Germany

[4] JARA, D-52425 Julich, Germany

[5] CNRS UJF, Inst Neel, F-38042 Grenoble 9, France

[6] Rudjer Boskovic Inst, Zagreb 10000, Croatia

[7] European Synchrotron Radiat Facil, F-38043 Grenoble 9, France

来源：

PHYSICAL REVIEW LETTERS | 2011年 / 107卷 / 03期

关键词：

All Open Access; Green;

D O I：

10.1103/PhysRevLett.107.036101

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The nonlocal van der Waals density functional approach is applied to calculate the binding of graphene to Ir(111). The precise agreement of the calculated mean height (h) over bar = 3.41 angstrom of the C atoms with their mean height (h) over bar = (3.38 +/- 0.04) angstrom as measured by the x-ray standing wave technique provides a benchmark for the applicability of the nonlocal functional. We find bonding of graphene to Ir(111) to be due to the van der Waals interaction with an antibonding average contribution from chemical interaction. Despite its globally repulsive character, in certain areas of the large graphene moire unit cell charge accumulation between Ir substrate and graphene C atoms is observed, signaling a weak covalent bond formation.

引用

页数：4

共 34 条

[1] Chemical versus van der Waals Interaction: The Role of the Heteroatom in the Flat Absorption of Aromatic Molecules C6H6, C5NH5, and C4N2H4 on the Cu(110) Surface [J].