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

Tuyet, Dang Thi; Duong, Long Van; Tai, Truong Ba; Nguyen, Minh Tho

doi:10.1021/acs.jpca.6b00847

Cited by 30 publications

(33 citation statements)

References 67 publications

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“…Valance isoelectronic substitution of boron in D 8 h B 9 – by an aluminium atom generates umbrella‐type structures in AlB 8 – , and results in the Al atom avoiding the central position in larger AlB n – ( n = 9–11) clusters as well . Similar results are also obtained for the other MB n –/0 clusters, in which the M denotes the main‐group elements and the dopant M atoms prefer the external position , . Additionally, in the planar B 7 Au 2 – and B 7 H 2 – clusters, the two Au (H) atoms are anchored at the terminal B atoms; this can be understood by the similarity of the chemistry of gold and hydrogen atoms , .…”

Section: Introductionsupporting

confidence: 59%

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb₂B_x^–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb₂B₆^–/0 Species

et al. 2018

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Theoretical calculations are performed to probe the geometric and electronic properties of diniobium boride clusters, Nb 2 B x -/0 (x = 1-6). Generalized Koopmans' theorem is utilized to predict vertical detachment energies (VDEs) and to simulate the photoelectron spectra (PES). Density functional theory (DFT) calculations are carried out at the BP86 level to hunt for the most stable structures of the abovementioned species. A fascinating structural evolution is observed in Nb 2 B x -(x = 1- [a] 942 in which the Nb-Nb bond length is 2.217 Å and the Nb-B distances are 2.081 Å. Its corresponding triplet state (C 2v , 3 A 1 ) (Figure 1b) is computed to be 0.15 eV higher at the BP86 level. The results of CCSD(T) single-point calculations are in line with the aforementioned DFT results, making the C 2v ( 1 A 1 ) state 0.19 eV more stable than the triplet C 2v ( 3 A 1 ) state. The neutral Nb 2 B ground state (Figure 1c) is found to be a doublet C 2v ( 2 A 1 ) struc-Eur. J. Inorg. Chem. 2018, 940-950 www.eurjic.org

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Section: Introductionsupporting

confidence: 59%

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb₂B_x^–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb₂B₆^–/0 Species

et al. 2018

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“…On the silicon-rich side, there is only one theoretical work on BSi 3 by Wang et al [29], where they predicted three metastable structures, P3 1 21, C2/m, and P2 1 /m, in the pressure range of 0-160 GPa, which are potential hard materials. Small-size B n Si 0/− clusters and two-dimensional boron-silicon compounds were also theoretically investigated [30][31][32][33][34].…”

Section: Introductionmentioning

confidence: 99%

Prediction of superconductivity in pressure-induced new silicon boride phases

et al. 2020

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The crystal structures and properties of boron-silicon (B-Si) compounds under pressure have been systematically explored using particle swarm optimization structure prediction method in combination with first-principles calculations. Three new stoichiometries, B 2 Si, BSi, and BSi 2 , are predicted to be stable gradually under pressure, where increasing pressure favors the formation of silicon rich B-Si compounds. In the boron-rich compounds, the network of boron atoms changes from B 12 icosahedron in the ambient phases to the similar buckled graphenelike layers in the high-pressure phases, which crystalize in the same P3m1 symmetry but with different numbers of boron layers between adjacent silicon layers. Phonon calculations show that these structures might be retained to ambient conditions as metastable phases. Further electron-phonon coupling calculations indicate that the high-pressure phases of boron-rich compounds might superconduct at 1 atm, with the highest T c value of 21 K from the Allen-Dynes equation in P3m1 B 2 Si, which is much higher than the one observed in boron doped diamond-type silicon. Moreover, further fully anisotropic Migdal-Eliashberg calculations indicate that B 2 Si is a two-gap anisotropic superconductor and the estimated T c might reach up to 30 K at 1 atm. On the silicon-rich side, BSi 2 is predicted to be stable in the CuAl 2 -type structure. Our current results significantly enrich the phase diagram of the B-Si system and will stimulate further experimental study.

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“…Cấu trúc bền nhất của nó là một khối 20 mặt (icosahedron, Ih) với độ dài liên kết B -B là 1,782 Å (B3LYP/aug-cc-pVTZ). Nhìn chung, về mặt cơ chế phát triển cấu trúc có thể thấy cluster BnHn 2- Chênh lệch năng lượng bậc hai là một chỉ số quan trọng, thường được sử dụng để đánh giá độ bền tương đối của các boron cluster [14,15]. Đặc biệt, các đỉnh trên đồ thị của ∆ 2 E theo kích thước cluster được xác định là có mối tương quan với phổ khối thực nghiệm [16].…”

Section: Cấu Trúc Và độ Bềnunclassified

Structures and stability of closo-hydroborate dianions BnHn2– (n = 5-12) from the PSM model

Pham

Quoc

Tran

2019

Sci. Tech. Dev. J. - Nat. Sci.

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In this theoretical study, the structures and energetic properties of several closohydroborate dianions BnHn2– (n = 5-12) were systematically investigated employing the B3LYP functional in conjunction with the aug-cc-pVTZ basis set. Global equilibrium geometries were determined, and the growth mechanism is established. Several thermodynamic parameters including the one-step fragmentation energy, the second-order difference in energy, and the HOMO– LUMO energy gap were also computed to evaluate their stability pattern. Computed results show that among investigated species B6H62– and B12H122– are exceptionally stable with closed-shell electronic structures. Their valence electrons generate magic numbers which could be understood by using the phenomenological shell model. The B6H62– with 26 itinerant electrons has an octahedral form ground state (Oh symmetry) and a closed electronic configuration, i.e. 1S2/1P6/2S2/1D10/2P6. Similarly, the anion B12H122– with 50 mobile electrons, which favors an icosahedron (Ih symmetry), also has a closed 1S2/1P6/2S2/1D10/2P6/1F14/2D10 electron shell. Therefore, these systems bear the highly symmetric conformations and constitute the exceedingly stable members of the series examined.

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

Cited by 30 publications

References 67 publications

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb₂B_x^–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb₂B₆^–/0 Species

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb₂B_x^–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb₂B₆^–/0 Species

Prediction of superconductivity in pressure-induced new silicon boride phases

Structures and stability of closo-hydroborate dianions BnHn2– (n = 5-12) from the PSM model

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

Cited by 30 publications

References 67 publications

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb2Bx–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb2B6–/0 Species

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb2Bx–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb2B6–/0 Species

Prediction of superconductivity in pressure-induced new silicon boride phases

Structures and stability of closo-hydroborate dianions BnHn2– (n = 5-12) from the PSM model

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

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb₂B_x^–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb₂B₆^–/0 Species

Structural Evolution and Chemical Bonding of Diniobium Boride Clusters Nb₂B_x^–/0 (x = 1–6): Hexagonal‐Bipyramidal Nb₂B₆^–/0 Species