Ab initio simulations of Fe and TiC clusters

被引：6

作者：

Postnikov, AV ^{[1
]}

Entel, P ^{[1
]}

机构：

[1] Univ Duisberg Essen, Inst Phys, D-47048 Duisburg, Germany

来源：

PHASE TRANSITIONS | 2004年 / 77卷 / 1-2期

关键词：

clusters; molecular dynamics; density functional theory; relaxation;

D O I：

10.1080/01411590310001623256

中图分类号：

O7 [晶体学];

学科分类号：

0702 ; 070205 ; 0703 ; 080501 ;

摘要：

Iron clusters of bcc, fcc and icosahedral structure, up to the largest Fe(59) (bcc), Fe(55) and Fe(62) (atom- and interstitial-centered fcc), Fe55 (icosahedral), and titanium carbide (Ti(4)C(4), Ti(14)C(13)) were relaxed, within the given morphology type, on the basis of first-principles calculation in the density functional theory, using norm-conserving pseudopotentials and a basis set of strictly localized numerical functions. For TiC, moreover, the vibrational spectrum has been studied in a molecular dynamics approach. The results show inward relaxation at the cluster surface, accompanied by the enhancement of local magnetic moments in several surface layers up to similar to 3 mu(B) (in Fe), or by hardening of the Gamma-TO phonon mode (in TiC).

引用

页码：149 / 159

页数：11

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