Molecular distortion and charge transfer effects in ZnPc/Cu(111)

被引：18

作者：

Amin, B. ^{[1
]}

Nazir, S. ^{[1
]}

Schwingenschloegl, U. ^{[1
]}

机构：

[1] KAUST, Phys Sci & Engn Div, Thuwal 239556900, Saudi Arabia

来源：

SCIENTIFIC REPORTS | 2013年 / 3卷

关键词：

PHTHALOCYANINE; INTERFACE; METAL;

D O I：

10.1038/srep01705

中图分类号：

O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];

学科分类号：

07 ; 0710 ; 09 ;

摘要：

The adsorption geometry and electronic properties of a zinc-phthalocyanine molecule on a Cu(111) substrate are studied by density functional theory. In agreement with experiment, we find remarkable distortions of the molecule, mainly as the central Zn atom tends towards the substrate to minimize the Zn-Cu distance. As a consequence, the Zn-N chemical bonding and energy levels of the molecule are significantly modified. However, charge transfer induces metallic states on the molecule and therefore is more important for the ZnPc/Cu(111) system than the structural distortions.

引用

页数：6

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