| Autor: |
Mai DT; Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Belgium., Duong LV; Institute for Computational Science and Technology (ICST) , Quang Trung Software City, Ho Chi Minh City, Viet Nam., Tai TB; Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Belgium., Nguyen MT; Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Belgium. |
| Jazyk: |
angličtina |
| Zdroj: |
The journal of physical chemistry. A [J Phys Chem A] 2016 May 26; Vol. 120 (20), pp. 3623-33. Date of Electronic Publication: 2016 May 06. |
| DOI: |
10.1021/acs.jpca.6b00847 |
| Abstrakt: |
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. |
| Databáze: |
MEDLINE |
| Externí odkaz: |
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