THE EMBEDDING METHOD FOR SURFACE-ADSORPTION

被引：3

作者：

TRIONI, MI

VANHOOF, JBAN

CRAMPIN, S

BRIVIO, GP

INGLESFIELD, JE

机构：

[1] CATHOLIC UNIV NIJMEGEN, INST THEORET PHYS, NIJMEGEN, NETHERLANDS

[2] UNIV CAMBRIDGE, CAVENDISH LAB, CAMBRIDGE CB3 0HE, ENGLAND

来源：

SURFACE SCIENCE | 1994年 / 307卷 / pt A期

关键词：

D O I：

10.1016/0039-6028(94)90367-0

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report Preliminary results for the electronic properties of an adsorbate on jellium obtained by solving self-consistently the one-electron Schrodinger equation within a localized spherical (embedding) region containing the adatom. The extended substrate is taken into account by an effective potential defined on the surface of the sphere. The charge density of the clean surface and of Si on jellium are in excellent agreement with those previously computed by other methods, and we highlight the advantages of our new approach to the adsorption problem.

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页码：41 / 45

页数：5

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