ELECTROSTATIC FIELDS E(R) CREATED IN THE VICINITY OF CLUSTER-MODELED NICKEL SURFACES, USING DFT DENSITIES

被引：4

作者：

BUREAU, C

DEFRANCESCHI, M

DELHALLE, J

LECAYON, G

SALAHUB, DR

机构：

[1] FAC UNIV NOTRE DAME PAIX, CHIM THEOR APPL LAB, B-5000 NAMUR, BELGIUM

[2] UNIV MONTREAL, DEPT CHIM, MONTREAL, PQ H3C 3J7, CANADA

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1995年 / 330卷

关键词：

D O I：

10.1016/0166-1280(94)03851-B

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：

On the basis of self-consistent electronic densities obtained via Density Functional Theory (DFT), we have evaluated the magnitude of the electrostatic fields created in the vicinity of several nickel clusters, from analytically computed electrostatic potentials. These preliminary results are used to examine whether, and how, long-range interactions with metallic surfaces may help an approaching molecule to discriminate one surface site or another.

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页码：279 / 285

页数：7

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