DOI: 10.1063/1.469261. Bond order simulation model: Coordination dependent bimetallic bonds

Bond order simulation model: Coordination dependent bimetallic bonds

10.1063/1.469261

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The variation of metal–metal bond strength or atomic site energy with number and type of atomic neighbors is described within a generalization of the bond order simulation (BOS) model, named the BOS-mixing model. The site energy for fixed coordination is expressed as a quadratic function of the number of existing mixed metal bonds. The three parameters in this functional form are (over)determined by the mixing energy as a function of composition for bulk bimetallic fcc systems. For the ten bimetallic alloys formed from Ni, Cu, Rh, Pd, and Ag, we find that the BOS-mixing model describes the composition dependence predicted by non-self-consistent electron density functional theory. Using the same BOS-mixing parameters obtained from this non-self-consistent electron density functional theory, the BOS-mixing model predicts accurately the microstructures (coordination arrangements) of clusters of Ni101Cu100, and Cu101Pd100 which are prototypical systems for bimetallic clusters. For Ni101Pd100 the BOS-mixing model displays some inaccuracies due to the atomic size mismatch of 10% which distorts the cluster shape from a perfect lattice structure. This is the same effect noted in previous applications of the BOS model and is thus expected.

Bibliography

Zhu, L., & DePristo, A. E. (1995). Bond order simulation model: Coordination dependent bimetallic bonds. The Journal of Chemical Physics, 102(13), 5342â5349.

Authors 2

Ling Zhu (first)
Andrew E. DePristo (additional)

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Dates

Type	When
Created	23 years ago (July 26, 2002, 8:13 a.m.)
Deposited	1 year, 6 months ago (Feb. 5, 2024, 4:02 p.m.)
Indexed	1 year, 3 months ago (May 14, 2024, 9:41 p.m.)
Issued	30 years, 4 months ago (April 1, 1995)
Published	30 years, 4 months ago (April 1, 1995)
Published Print	30 years, 4 months ago (April 1, 1995)

Funders 0

None

BibTeX

@article{Zhu_1995, title={Bond order simulation model: Coordination dependent bimetallic bonds}, volume={102}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.469261}, DOI={10.1063/1.469261}, number={13}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zhu, Ling and DePristo, Andrew E.}, year={1995}, month=apr, pages={5342–5349} }

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