DOI: 10.1063/1.1636717. Investigating bonding in small silicon–carbon clusters: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using <i>ab initio</i> molecular dynamics

Investigating bonding in small silicon–carbon clusters: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics

10.1063/1.1636717

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A theoretical investigation of the properties of the Si3C4, Si4C3, and Si4C4 clusters is reported. Systematic explorations of the potential energy surfaces of the three clusters are performed using a combination of ab initio molecular dynamics and local energy minimizations using density functional theory. A large number of isomers with a large variety of geometries has been found. The geometries, energies, and vibrational frequencies yielded are discussed. Furthermore, a quantitative analysis of the interatomic distances, angles, and coordination numbers observed, as well as the conclusions on the bonding properties, are presented. The cluster properties are then compared to those of solid SiC and of the smaller Si–C clusters (with size up to 6) obtained in a previous study. Analysis of our results and comparison with bulk properties show that even clusters as small as Si3C4, Si4C3, and Si4C4 exhibit properties similar to those of the amorphous bulk, in particular as for the structures and bonds formed by C atoms.

Bibliography

Bertolus, M., Finocchi, F., & MilliÃ©, P. (2004). Investigating bonding in small siliconâcarbon clusters: Exploration of the potential energy surfaces of Si3C4,âSi4C3, and Si4C4 using ab initio molecular dynamics. The Journal of Chemical Physics, 120(9), 4333â4343.

Authors 3

Marjorie Bertolus (first)
Fabio Finocchi (additional)
Philippe Millié (additional)

References 43 Referenced 44

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Dates

Type	When
Created	21 years, 6 months ago (Feb. 20, 2004, 6:09 p.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 1:47 p.m.)
Indexed	1 year, 3 months ago (May 31, 2024, 1:55 p.m.)
Issued	21 years, 6 months ago (March 1, 2004)
Published	21 years, 6 months ago (March 1, 2004)
Published Print	21 years, 6 months ago (March 1, 2004)

Funders 0

None

BibTeX

@article{Bertolus_2004, title={Investigating bonding in small silicon–carbon clusters: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics}, volume={120}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1636717}, DOI={10.1063/1.1636717}, number={9}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Bertolus, Marjorie and Finocchi, Fabio and Millié, Philippe}, year={2004}, month=mar, pages={4333–4343} }

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