Dipoles and band alignment for benzene/Au(111) and C60/Au(111) interfaces

被引：27

作者：

Abad, E. ^{[1
]}

Ortega, J. ^{[1
]}

Dappe, Y. J. ^{[1
]}

Flores, F. ^{[1
]}

机构：

[1] Univ Autonoma Madrid, Dept Fis Teor Mat Condensada, E-28049 Madrid, Spain

来源：

APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING | 2009年 / 95卷 / 01期

关键词：

ENERGY-LEVEL ALIGNMENT; ELECTRONIC-STRUCTURE; CHARGE-TRANSFER; METAL; AU(111); MOLECULES; BENZENE;

D O I：

10.1007/s00339-008-5010-4

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A local orbital DFT-approach combined with a "scissor"-operator is used to obtain the Charge Neutrality Level and the screening parameter in the benzene/Au(111) and C-60/Au(111) interfaces. The "pillow" dipole and interface Fermi level are also calculated. The total dipole induced across the interface is compared with the experimental evidences: while the agreement for C-60/Au(111) is excellent, for benzene/Au(111), some discrepancies appear that are discussed in the light of other models.

引用

页码：119 / 124

页数：6

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