Computational thermochemistry of iron-platinum carbonyl clusters

Michael Buehl; Herbert Anton Fruchtl; Pascal Andre

doi:10.1016/j.cplett.2011.05.002

Computational thermochemistry of iron-platinum carbonyl clusters

Michael Buehl, Herbert Anton Fruchtl, Pascal Andre

Research output: Contribution to journal › Article › peer-review

Abstract

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.

Original language	English
Pages (from-to)	158-161
Number of pages	4
Journal	Chemical Physics Letters
Volume	509
Issue number	4-6
DOIs	https://doi.org/10.1016/j.cplett.2011.05.002
Publication status	Published - 14 Jun 2011

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title = "Computational thermochemistry of iron-platinum carbonyl clusters",

abstract = "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.",

author = "Michael Buehl and Fruchtl, {Herbert Anton} and Pascal Andre",

year = "2011",

month = jun,

day = "14",

doi = "10.1016/j.cplett.2011.05.002",

language = "English",

volume = "509",

pages = "158--161",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier Science BV",

number = "4-6",

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TY - JOUR

T1 - Computational thermochemistry of iron-platinum carbonyl clusters

AU - Buehl, Michael

AU - Fruchtl, Herbert Anton

AU - Andre, Pascal

PY - 2011/6/14

Y1 - 2011/6/14

N2 - 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.

AB - 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.

U2 - 10.1016/j.cplett.2011.05.002

DO - 10.1016/j.cplett.2011.05.002

M3 - Article

SN - 0009-2614

VL - 509

SP - 158

EP - 161

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4-6

ER -

Computational thermochemistry of iron-platinum carbonyl clusters

Abstract

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