CONJUGATE-GRADIENT CALCULATIONS OF ADATOM INTERACTIONS

被引：8

作者：

WELSH, GS

ANNETT, JF

机构：

[1] Physics Department, Pennsylvania State University, University Park

来源：

PHYSICAL REVIEW B | 1994年 / 49卷 / 19期

关键词：

D O I：

10.1103/PhysRevB.49.13921

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We apply an efficient algorithm for density-functional calculations based on conjugate-gradient minimization to the problem of interacting adatoms on a surface. Using a jellium model for sodium, we calculate the interaction energy of two rows of adatoms as a function of separation. We find a long-ranged repulsion which is electrostatic in origin. This repulsive interaction is well modeled by a dipole-dipole repulsion consistent with the large dipole moment of the adatoms.

引用

收藏

页码：13921 / 13928

页数：8

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