Rhombohedral Elemental Boron

Sands, Donald E.; Hoard, J. L.

doi:10.1021/ja01577a072

Cited by 89 publications

(48 citation statements)

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“…[12,[16][17][18][19] There are growing interests in exploring the structures and properties of pure boron clusters and boron containing compounds because they have a wide variety of applications from nuclear reactors to superhard, thermoelectric and high energy materials. In the recent article "Boron Cluster Come of Age", Grimes commented the variety of boron clusters, such as neutral boranes, polyhedral boranes, and their derivatives, motivating us to reconsider the concept of covalent chemical bonding.…”

Section: Introductionmentioning

confidence: 99%

“…[12, 16-18, 21, 25, 26, 28-31] The formation of B 12 unit and its versatile connectivity are attributed to the "electron deficiency", or hypovalency of boron. There are only four crystal phases reported for pure elementary boron: rhombohedral α-B 12 [17,26,31] and β-B 106 [16] [12] In this paper, we investigate the adsorption of N 2 and CH 4 on boron B 12 icosahedron cluster and boron solid surfaces of α-B 12 and γ-B 28 . The primary motivation is to identify solid boron crystals as new sorbents for natural gas purification.…”

Section: Introductionmentioning

confidence: 99%

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Nitrogen removal from natural gas using solid boron: A first-principles computational study

Sun

Wang

et al. 2013

Fuel

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. (2013). Nitrogen removal from natural gas using solid boron: A firstprinciples computational study. Fuel, 109 (2013), 575-581. Nitrogen removal from natural gas using solid boron: A first-principles computational study AbstractSelective separation of nitrogen (N2) from methane (CH4) is highly significant in natural gas purification, and it is very challenging to achieve this because of their nearly identical size (the molecular diameters of N2 and CH4 are 3.64 Å and 3.80 Å, respectively). Here we theoretically study the adsorption of N2 and CH4 on B12 cluster and solid boron surfaces a-B12 and c-B28. Our results show that these electron-deficiency boron materials have higher selectivity in adsorbing and capturing N2 than CH4, which provides very useful information for experimentally exploiting boron materials for natural gas purification.Keywords natural, gas, solid, nitrogen, boron, removal, first, principles, computational, study Disciplines Engineering | Physical Sciences and Mathematics Publication DetailsSun, Q., Wang, M., Li, Z., Li, P., Wang, W., Tan, X. & Du, A. (2013). Nitrogen removal from natural gas using solid boron: A first-principles computational study. Fuel, 109 (2013) AbstractSelective separation of nitrogen (N 2 ) from methane (CH 4 ) is highly significant in natural gas purification, and it is very challenging to achieve this because of their nearly identical size (the molecular diameters of N 2 and CH 4 are 3.64 Å and 3.80 Å, respectively). Here we theoretically study the adsorption of N 2 and CH 4 on B 12 cluster and solid boron surfaces α-B 12 and γ-B 28 . Our results show that these electron-deficiency boron materials have higher selectivity in adsorbing and capturing N 2 than CH 4 , which provides very useful information for experimentally exploiting boron materials for natural gas purification.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Nitrogen removal from natural gas using solid boron: A first-principles computational study

Sun

Wang

et al. 2013

Fuel

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“…[1][2][3][4][5][6][7] Among these polymorphs, rhombohedral α-boron and β-boron (with 12 and 106 atoms in unit cells, respectively) are well-known and almost degenerate in energy at ambient condition. α-boron is more favorable than β-boron at high pressure and β-boron is more stable in high temperature condition.…”

Section: Introductionmentioning

confidence: 99%

Structures, stability, mechanical and electronic properties of α-boron andα*-boron

Zhong

2013

AIP Advances

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The structures, stability, mechanical and electronic properties of α-boron and a promising metastable boron phase (α*-boron) have been studied by first-principles calculations. α-boron and α*-boron consist of equivalent icosahedra B12 clusters in different connecting configurations of “3S-6D-3S” and “2S-6D-4S”, respectively. The total energy calculations show that α*-boron is less stable than α-boron but more favorable than the well-known β-boron and γ-boron at zero pressure. Both α-boron and α*-boron are confirmed dynamically and mechanically stable. The mechanical and electronic properties of α-boron and α*-boron indicate that they are potential superhard semiconducting phases of element boron

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“…The existence as true polymorphs of boron has been established for rhombohedral boron [2], rhombohedral boron [3,4], and the recently discovered orthorhombic high-pressure modification boron [5][6][7]. All three modifications can be obtained at ambient conditions by quenching.…”

mentioning

confidence: 99%