Ab initio characterization of surface states at the S/Cu(100) interface -: art. no. 165404

被引：12

作者：

Monachesi, P ^{[1
]}

Chiodo, L

Del Sole, R

机构：

[1] Univ Aquila, Dipartimento Fis, I-67100 Laquila, Italy

[2] Ist Nazl Fis Mat, I-67100 Laquila, Italy

[3] Univ Roma Tor Vergata, Dipartimento Fis, I-00133 Rome, Italy

[4] Ist Nazl Fis Mat, I-00133 Rome, Italy

来源：

PHYSICAL REVIEW B | 2004年 / 69卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.69.165404

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

S headgroups are present in many organic molecules and realize their adsorption on metallic surfaces. We calculate ab initio the electronic structure of S/Cu(100) adopting the same geometry as that of the S atom in the C7H5NOS molecule on the same surface. The interface, represented by the S overlayer and by the Cu subsurface layer, is characterized quantitatively by the surface state dispersion of the S-Cu hybrids (bonding and antibonding). The role of the S atom as "hook" for the whole molecule is strongly supported by our calculations. Our results are in quantitative agreement with the photoemission results of C7H5NOS on Cu and also in qualitative agreement with more complicated biological adsorbates on different metallic surfaces.

引用

页码：165404 / 1

页数：5