期刊
CHEMICAL PHYSICS LETTERS
卷 509, 期 4-6, 页码 158-161出版社
ELSEVIER
DOI: 10.1016/j.cplett.2011.05.002
关键词
-
资金
- EaStCHEM
- EaStCHEM Research Computing Facility
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据