title: Electronic Structure and Thermochemical Parameters of the Silicon-Doped Boron Clusters BnSi, with n = 8-14, and Their Anions.
abstract: 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.
authors.affiliation: Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Belgium.
authors.forename: Dang Thi Tuyet
authors.initials: DT
authors.lastname: Mai
authors.affiliation: Institute for Computational Science and Technology (ICST) , Quang Trung Software City, Ho Chi Minh City, Viet Nam.
authors.forename: Long Van
authors.initials: LV
authors.lastname: Duong
authors.affiliation: Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Belgium.
authors.forename: Truong Ba
authors.initials: TB
authors.lastname: Tai
authors.affiliation: Department of Chemistry, KU Leuven , Celestijnenlaan 200F, B-3001 Leuven, Belgium.
authors.forename: Minh Tho
authors.initials: MT
authors.lastname: Nguyen