Document Type

Article

Language

eng

Publication Date

10-2015

Publisher

Wiley

Source Publication

Journal of Computational Chemistry

Source ISSN

0192-8651

Original Item ID

DOI: 10.1002/jcc.24009

Abstract

A new family of over-coordinated hydrogenated silicon nanoclusters with outstanding optical and mechanical properties has recently been proposed. For one member of this family, namely the highly symmetric Si19H12 nanocrystal, strain calculations have been presented with the goal to question its thermal stability and the underlying mechanism of ultrastability and electron-deficiency aromaticity. Here, the invalidity of these strain energy (SE) calculations is demonstrated mainly based on a fundamentally wrong usage of homodesmotic reactions, the miscounting of atomic bonds, and arithmetic errors. Since the article in question is entirely anchored on those erroneous SE values, all of its conclusions and predictions become without meaning. We provide evidence here that the nanocrystal in question suffers from such low levels of strain that its thermodynamical stability should be largely sufficient for device fabrication in a realistic plasma reactor. Most remarkably, the two “alternative,” irregular isomers explicitly proposed in the aforementioned article are also electron-deficient, nontetrahedral, ultrastable, and aromatic nicely underlining the universality of the ultrastability concept for nanometric hydrogenated silicon clusters. © 2015 Wiley Periodicals, Inc.

Comments

Accepted version. Journal of Computational Chemistry, Vol. 36, No. 28 (October 2015): 2089–2094. DOI. © 2015 Wiley Periodicals, Inc. Used with permission.

This is the peer reviewed version of the following article: Journal of Computational Chemistry, Vol. 36, No. 28 (October 2015): 2089–2094, which has been published in final form at DOI. This article may be used for non-commercial purposes in accordance With Wiley Terms and Conditions for self-archiving.

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