Density functional based calculations for Fen (n≤32)

被引：163

作者：

Köhler, C

Seifert, G ^{[1
]}

Frauenheim, T

机构：

[1] Tech Univ Dresden, Inst Phys Chem & Elektrochem, D-01062 Dresden, Germany

[2] Univ Gesamthsch Paderborn, Dept Phys, Fak Naturwissensch, D-33095 Paderborn, Germany

来源：

CHEMICAL PHYSICS | 2005年 / 309卷 / 01期

关键词：

transition metal; clusters; DFT; tight binding; genetic algorithm;

D O I：

10.1016/j.chemphys.2004.03.034

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 investigate magnetic and structural properties of iron clusters up to Fe-32, well extending into the size range accessible by experiment. A density-functional based tight-binding scheme fully incorporating the effects of spin polarisation and charge transfer in a self-consistent manner has been used. The potential hypersurfaces have been scanned by an unconstrained search using a genetic algorithm. Results for smaller clusters up to Fe-17 are validated against more sophisticated density functional theory calculations. Our magnetic moment data show a strong change around Fe-13 being unique in this size range. For the larger cluster sizes a smooth decrease of the clusters average spin magnetic moments is found in good agreement with experimental data. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：23 / 31

页数：9

共 41 条

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