Electronic Structure and Thermochemical Parameters of the Silicon-Doped Boron Clusters BnSi, with n = 8-14, and Their Anions
We performed a systematic investigation on silicon-doped boron clusters BnSi (n = 8-14) in both neutral and anionic states using quantum chemical methods. Thermochemical properties of the lowest-lying isomers of BnSi(0/-) clusters such as total atomization energies, heats of formation at 0 and 298 K...
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Veröffentlicht in: | The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2016-05, Vol.120 (20), p.3623-3633 |
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Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | We performed a systematic investigation on silicon-doped boron clusters BnSi (n = 8-14) in both neutral and anionic states using quantum chemical methods. Thermochemical properties of the lowest-lying isomers of BnSi(0/-) clusters such as total atomization energies, heats of formation at 0 and 298 K, average binding energies, dissociation energies, etc. were evaluated by using the composite G4 method. The growth pattern for BnSi(0/-) with n = 8-14 is established as follows: (i) BnSi(0/-) clusters tend to be constructed by substituting B atom by Si-atom or adding one Si-impurity into the parent Bn clusters with n to be even number, and (ii) Si favors an external position of the Bn frameworks. Our theoretical results reveal that B8Si, B9Si(-), B10Si and B13Si(-) are systems with enhanced stability due to having high average binding energies, second-order difference in energies and dissociation energies. Especially, by analyzing the MOs, ELF, and ring current maps, the enhanced stability of B8Si can be rationalized in terms of a triple aromaticity. |
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ISSN: | 1520-5215 |
DOI: | 10.1021/acs.jpca.6b00847 |