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Homonuclear transition-metal trimers

Authors: Brian N, Papas; Henry F, Schaefer;

Homonuclear transition-metal trimers

Abstract

Density-functional theory has been used to determine the ground-state geometries and electronic states for homonuclear transition-metal trimers constrained to equilateral triangle geometries. This represents the first application of consistent theoretical methods to all of the ten 3d block transition-metal trimers, from scandium to zinc. A search of the potential surfaces yields the following electronic ground states and bond lengths: Sc3(A1′2,2.83Å), Ti3(E′7,2.32Å), V3(E″2,2.06Å), Cr3(E′17,2.92Å), Mn3(A2′16,2.73Å), Fe3(E″11,2.24Å), Co3(E″6,2.18Å), Ni3(A2″3,2.23Å), Cu3(E′2,2.37Å), and Zn3(A1′1,2.93Å). Vibrational frequencies, several low-lying electronic states, and trends in bond lengths and atomization energies are discussed. The predicted dissociation energies ΔE(M3→M2+M) are 49.4kcalmol−1(Sc3), 64.3kcalmol−1(Ti3), 60.7kcalmol−1(V3), 11.5kcalmol−1(Cr3), 32.4kcalmol−1(Mn3), 61.5kcalmol−1(Fe3), 78.0kcalmol−1(Co3), 86.1kcalmol−1(Ni3), 26.8kcalmol−1(Cu3), and 4.5kcalmol−1(Zn3).

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
41
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Top 10%
Top 10%
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