A New Silicon Boride, SiB4

Cline, C.F.; Sands, Donald E.

doi:10.1038/185456a0

Cited by 39 publications

(10 citation statements)

References 8 publications

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“…The alternative orthorhombic phase of β-SiB 3 is confirmed in another study [27]. A further compound named SiB 4 is also reported in several other studies [28][29][30]. SiB 3 has a wider homogeneity range (SiB 2.8-4.0 ) and it is closer to SiB 3 than SiB 4 [31].…”

Section: Silicon Tri Boride (Sib 3 )supporting

confidence: 70%

A Review of Boron-Rich Silicon Borides Basedon Thermodynamic Stability and Transport Properties of High-Temperature Thermoelectric Materials

Imam

Reddy

2018

High Temperature Materials and Processes

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In this study, the performance of a boron-rich Si-B system containing ~ 2–25 mol% Si is reviewed as a high-temperature thermoelectric material. In this review, both thermodynamic stability and transport properties are evaluated to understand the high-temperature thermoelectric performance of the Si-B system. The thermodynamic properties, such as Gibbs energy and activity coefficient, of the Si-B system were calculated and compared to the literature data. Thermoelectric properties such as Seebeck coefficient, electrical conductivity, and thermal conductivity were reviewed for the Si-B system. It is found that the composition and processing techniques are critical for obtaining higher thermoelectrical properties and thus also true for the figure of merit ZT. The entropy (degree of randomness) of a system has a remarkable effect on ZT. The highest ZT obtained for this system is approximately 0.2 at 90% B (SiB6 + SiBn) containing SiBn phase, shows the lowest entropy (~32 J/mol*K) in this system at 1100 K.

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Section: Silicon Tri Boride (Sib 3 )supporting

confidence: 70%

A Review of Boron-Rich Silicon Borides Basedon Thermodynamic Stability and Transport Properties of High-Temperature Thermoelectric Materials

Imam

Reddy

2018

High Temperature Materials and Processes

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“…The structures and stabilities of SiB 4 , SiB 6 , and SiB 1-4 + were studied by several theoretical calculations. [17][18][19] Theoretical calculations predicted that the BSi dimer has a high-spin ground electronic state, 20 which is subsequently confirmed by the electron spin resonance (ESR) spectroscopy. 21 Density functional theory (DFT) calculations suggested that BSi 2 , B 2 Si, and B 2 Si 2 incline to form ring-shaped structures with strong π bonding interactions.…”

Section: Introductionmentioning

confidence: 83%

Structural evolution and bonding properties of BSin−/ (n = 4–12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations

Cao

et al. 2018

The Journal of Chemical Physics

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Size-selected anion photoelectron spectroscopy and theoretical calculations were used to investigate the structural evolution and bonding properties of BSi n −/0 (n = 4-12) clusters. The results showed that the B atom in BSi 4-12 −/0 prefers to occupy the high coordination sites to form more B-Si bonds. The lowest-lying isomers of BSi 4-7 −/0 primarily adopt bowl-shaped based geometries, while those of BSi 8-12 −/0 are mainly dominated by prismatic based geometries. For anionic clusters, BSi 11 − is the critical size of the endohedral structure, whereas BSi n neutrals form the B-endohedral structure at n = 9. Interestingly, both anionic and neutral BSi 11 have a D 3h symmetric tricapped tetragonal antiprism structure with the B atom at the center and exhibit 3D aromaticity. The BSi 11 − anion possesses σ plus π doubly delocalized bonding characters. The natural population analysis charge distributions on the B atom are related with the structural evolution of BSi n − and the B-Si interactions.

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“…To date, numerous experimental and theoretical efforts have been devoted to investigate the geometric structures and electronic properties of silicon clusters doped with B atom. The SiB 4 and SiB 6 silicon borides , and SiB n + ( n = 1–4) clusters were investigated by theoretical calculations. The high-spin ground electronic state of BSi dimer has been predicted by theory and confirmed by using the electron spin resonance (ESR) spectroscopy technology .…”

Section: Introductionmentioning

confidence: 99%

Structural Evolution of B₂Si_n^–/0 (n = 3–12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

Cao

et al. 2018

J. Phys. Chem. C

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The structural evolution of B 2 Si n −/0 (n = 3−12) clusters were investigated by anion photoelectron spectroscopy and ab initio calculations. The two B atoms in B 2 Si 3−12 −/0 incline to form a B−B bond and more B−Si bonds. The lowest-lying isomers of B 2 Si 3 −/0 have planar structures, while those of B 2 Si 4−7 −/0 primarily adopt bowl-shaped based geometries. The two B atoms in B 2 Si 8−9 −/0 are not completely encapsulated into the Si n cages. For B 2 Si 10 −/0 , the two B atoms are completely encapsulated inside the Si 10 cage to form a distorted pentagonal prismatic structure. Moreover, B 2 Si 10 −/0 exhibits 3D aromaticity and B 2 Si 10 neutral has σ + π double delocalized bonding patterns. B 2 Si 11 − anion has an endohedral polyhedral cage-like structure, whereas B 2 Si 11 neutral adopts a bicapped pentagonal prismatic structure with only one interior B atom. The structures of anionic and neutral B 2 Si 12 are endohedral tetracapped tetragonal prisms. It is interesting that two Si 5 five-membered rings are stabilized by two B atoms in B 2 Si 10 −/0 , while the stabilization of two Si 6 six-membered rings by two B atoms is not observed in B 2 Si 12 −/0 .

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A New Silicon Boride, SiB4

Cited by 39 publications

References 8 publications

A Review of Boron-Rich Silicon Borides Basedon Thermodynamic Stability and Transport Properties of High-Temperature Thermoelectric Materials

A Review of Boron-Rich Silicon Borides Basedon Thermodynamic Stability and Transport Properties of High-Temperature Thermoelectric Materials

Structural evolution and bonding properties of BSin−/ (n = 4–12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations

Structural Evolution of B₂Si_n^–/0 (n = 3–12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

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A New Silicon Boride, SiB4

Cited by 39 publications

References 8 publications

A Review of Boron-Rich Silicon Borides Basedon Thermodynamic Stability and Transport Properties of High-Temperature Thermoelectric Materials

A Review of Boron-Rich Silicon Borides Basedon Thermodynamic Stability and Transport Properties of High-Temperature Thermoelectric Materials

Structural evolution and bonding properties of BSin−/ (n = 4–12) clusters: Size-selected anion photoelectron spectroscopy and theoretical calculations

Structural Evolution of B2Sin–/0 (n = 3–12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations

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Structural Evolution of B₂Si_n^–/0 (n = 3–12) Clusters: Size-Selected Anion Photoelectron Spectroscopy and Theoretical Calculations