Electronic Structure and Thermochemical Parameters of the Silicon-Doped Boron Clusters BnSi, with n = 8–14, and Their Anions

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• 作者：Dang Thi Tuyet Mai ; Long Van Duong ; Truong Ba Tai ; Minh Tho Nguyen
• 刊名：Journal of Physical Chemistry A
• 出版年：2016
• 出版时间：May 26, 2016
• 年：2016
• 卷：120
• 期：20
• 页码：3623-3633
• 全文大小：665K
• 年卷期：0
• ISSN：1520-5215

文摘

We performed a systematic investigation on silicon-doped boron clusters B_nSi (n = 8–14) in both neutral and anionic states using quantum chemical methods. Thermochemical properties of the lowest-lying isomers of B_nSi^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 B_nSi^0/– with n = 8–14 is established as follows: (i) B_nSi^0/– clusters tend to be constructed by substituting B atom by Si-atom or adding one Si-impurity into the parent B_n clusters with n to be even number, and (ii) Si favors an external position of the B_n 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.