THEORETICAL-STUDY OF THE STRUCTURE AND BINDING OF IRON CLUSTERS - FE-N (N-LESS-THAN-OR-EQUAL-TO-5)

被引：66

作者：

CASTRO, M ^{[1
]}

SALAHUB, DR ^{[1
]}

机构：

[1] UNIV MONTREAL,CTR EXCELLENCE DYNAM MOLEC & INTERFACIALE,MONTREAL H3C 3J7,QUEBEC,CANADA

来源：

PHYSICAL REVIEW B | 1993年 / 47卷 / 16期

关键词：

D O I：

10.1103/PhysRevB.47.10955

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The structural and electronic properties of iron clusters Fe(n) (n less-than-or-equal-to 5) are studied using a Gaussian orbital local (nonlocal) spin-density method. Starting from n = 2 and 3 with localized multiple d bonds and short equilibrium bond lengths, R(e) congruent-to 2 angstrom, the bonding evolves towards a metallic s pattern with longer R(e)'s and higher atomic magnetic moments. Ferromagnetic ground states are highly favored with the gain in magnetic energy promoting the close-packed structure (for n = 3-4) or distortions into more open structures (for n = 5).

引用

页码：10955 / 10958

页数：4

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