Computational thermochemistry of iron-platinum carbonyl clusters

被引：3

作者：

Buehl, Michael ^{[1
]}

Fruechtl, Herbert ^{[1
]}

Andre, Pascal ^{[2
]}

机构：

[1] Univ St Andrews, EaStCHEM Sch Chem, St Andrews KY16 9ST, Fife, Scotland

[2] Univ St Andrews, SUPA, Sch Phys & Astron, St Andrews KY16 9SS, Fife, Scotland

来源：

CHEMICAL PHYSICS LETTERS | 2011年 / 509卷 / 4-6期

关键词：

AB-INITIO PSEUDOPOTENTIALS; FEPT NANOPARTICLES; CDSE; 1ST-PRINCIPLES; COMPLEXES; GROWTH;

D O I：

10.1016/j.cplett.2011.05.002

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：

Structures of Fe3Pt3(CO)(15) (1), Fe2Pt5(CO)(12)(COD)(2) (2), Fe2Pt(CO)(8)(COD) (3) and Fe2Pt2(CO)(10) (4), as well as the driving forces for their formation from Fe(CO) (5) and Pt(COD)(2) (COD = 1,5-cyclooctadiene) have been computed at the PBE0-D3 level of density functional theory. Judged from a comparison of computation vs. experiment, this level should be well suited to study structures and thermochemistry of mixed FePt clusters, which may occur at the early stages of FePt nanoparticle synthesis. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：158 / 161

页数：4

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