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B11、B12 和 B13等平面团簇在中性和带电状态下的相对稳定性

Levan Chkhartishvili
Department of Engineering Physics, Georgian Technical University, Tbilisi, Georgia.

摘要


目的:在双原子模型中,研究了最丰富的硼簇 B11、B12 和 B13 在中性、正性和负性带电状态下平面结构的相对稳定性。方法:根据具体的(每原子)结合能标准进行实验。结果:发现 B12+(6.49 eV)是最稳定的硼簇,而B11 - + B13+(5.83 eV)中性对预计将为富硼固体提供更好的消融通道。结论:所得结果可用于生产基于硼簇的纳米结构涂层材料,这些材料具有超强的性能,如轻度、硬度、导电性、化学惰性、中子吸收等,使其在防止裂纹、磨损、腐蚀、中子和电磁辐射等方面特别有效。

关键词


团簇;电荷状态;比结合能;二原子模型;相对稳定性;基于团簇的涂层材料;硼



参考


Becker, R., Chkhartishvili, L., Martin, P. (2015)

Boron, the New Graphene? Vacuum Technology & Coating,

, 38–44.

Becker, R., Chkhartishvili, L., Martin, P. (2015)

Tribological Applications for Boron. Vacuum Technology &

Coating, 16, 36–41.

Chkhartishvili, L. (2011) Micro- and Nanostructured Boron. In: Perkins, G.L., Ed., Compounds, Production and Application. Nova Science Publishers, New York, 221–294.

Chkhartishvili, L. (2011) Nanoboron (An Overview). Nano Studies, 3, 227–314.

Chkhartishvili, L. (2016) All-boron Nanostructures.

In: Kharisov, B.I., Kharissova, O.V., Ortiz–Mendez, U., Eds.,

CRC Concise Encyclopedia of Nanotechnology. CRC Press,

Boca Raton, 53–69.

Albert, B., Hillebrecht, H. (2009) Boron: Elementary

Challenge for Experimenters and Theoreticians. Angewandte

Chemie International Edition, 48, 8640–8668.

Boustani, I. (2011) Towards Novel Boron

Nanostructural Materials. In: Springborg, M., Ed., Chemical

Modelling: Applications and Theory. Royal Society of

Chemistry, Cambridge, 1–44.

Fermi, E. (1966) Molecules, Crystals, and Quantum

Statistics. W. A. Benjamin INC, New York.

Novikova, S.I. (1974) Thermal Expansion of Solids.

Nauka, Moscow.

Slutsker, A.I., Gilyarov, V.L., Luk’yanenko,

A.S. (2006) Energy Features of an Adiabatically Loaded

Anharmonic Oscillator. Physics of the Solid State, 48, 1947–

Chkhartishvili, L., Gabunia, D., Tsagareishvili,

O. and Gachechiladze, A. (2004) Estimation of Isotopic

Composition Effect on Substance Melting Temperature.

Bulletin of the Georgian National Academy of Sciences, 170,

–532.

Chkhartishvili, L.S., Gabunia, D.L., Tsagareishvili,

O.A. (2007) Estimation of the Isotopic Effect on the Melting

Parameters of Boron. Inorganic Materials, 43, 594–596.

Chkhartishvili, L.S., Gabunia, D.L., Tsagareishvili,

O.A. (2008) Effect of the Isotopic Composition on the Lattice

Parameter of Boron. Powder Metallurgy and Metal Ceramics,

, 616–621.

Gabunia, D., Tsagareishvili, O., Chkhartishvili, L.

and Gabunia, L. (2009) Isotopic Composition Dependences of

Lattice Constant and Thermal Expansion of β-rhombohedral

Boron. Journal of Physics: Conference Series, 176, 1–10.

Chkhartishvili, L., Tsagareishvili, O., Gabunia, D.

(2014) Isotopic Expansion of Boron. Journal of Metallurgical

Engineering, 3, 97–103.

Chkhartishvili, L. (2009) On Quasi-classical

Estimations of Boron Nanotubes Ground-state Parameters.

Journal of Physics: Conference Series, 176, 1–9.

Chkhartishvili, L. (2009) Molar Binding Energy of

the Boron Nanosystems. In: Konuk, A., Kurama, H., Ak, H.,

Iphar, M., Eds., Proceedings of the 4th International Boron

Symposium. Osmangazi University, Ankara, 153–160.

Chkhartishvili, L. (2011) Nanotubular Boron:

Ground-state Estimates. In: Chikoidze, E., Tchelidze, T.,

Eds., New Developments in Materials Science. Nova Science

Publishers, New York, 67–80.

Oganov, A.R., Chen, J.H., Gatti, C., Ma, Y.Z., et al.

(2009) Ionic High-pressure Form of Elemental Boron. Nature, 457, 863–867.

Chkhartishvili, L., Becker, R. (2015) Effective

Atomic Charges and Dipole Moment of Small Boron Clusters.

Proceedings of the ICANM 2015. IAEMM, Ottawa, 130–147.

Becker, R., Chkhartishvili, L. (2015) Dipole Moment

of Quasi-planar Boron Clusters. Nano Studies, 11, 29–48.

Chkhartishvili, L., Becker, R., Avci, R. (2015)

Relative Stability of Boron Quasi-planar Clusters. In:

Darsavelidze, G., Guldamashvili, A., Chedia, R., Sichinava,

A., et al., Eds., Proceedings of the International Conference

“Advanced Materials & Technologies”. Universal, Tbilisi,

–46.

Chkhartishvili, L. (2016) Small Elemental Clusters

in Pair Interaction Approximation. Proceedings of the ICANM

IAEMM, Montreal, 128–132.

Chkhartishvili, L. (2017) Planar Clusters of

Identical Atoms in Equilibrium: 1. Diatomic Model Approach.

American Journal of Nano Research & Applications, 5, 1–4.

Chkhartishvili, L. (2016) Quasi-planar Elemental

Clusters in Pair Interactions Approximation. Open Physics,

, 617–620.

Chkhartishvili, L. (2017) Boron Quasi-planar

Clusters. In: Pogrebnjak, A.D., Ed., A Mini-review on

Diatomic Approach. Proceedings of the IEEE 7th International

Conference on Nanomaterials: Applications & Properties

(NAP—2017), Part 4, Track: Nanomaterials for Electronics,

Spintronics and Photonics. Sumy State University, Sumy,

–5.

Chkhartishvili, L., Lezhava, D., Tsagareishvili, O.

(2000) Quasi-classical Determination of Electronic Energies

and Vibration Frequencies in Boron Compounds. Journal of

Solid State Chemistry, 154, 148–152.

Chkhartishvili, L., Mamisashvili, N., Maisuradze, N.

(2015) Single-parameter Model for Multi-walled Geometry of

Nanotubular Boron. Solid State Sciences, 47, 61–67.

Hayes, W.M. (2013) Handbook of Chemistry and

Physics. 94th Edition, CRC Press, Boca Raton, 10–147 &

–197.

Bambakidis, G., Wagner, R.P. (1981) Electronic

Structure and Binding Energy of the Icosahedral Boron

Cluster B12. Journal of Physics and Chemistry of Solids, 42,

–1025.

Kawai, R., Weare, J.H. (1991) Instability of the B12 Icosahedral Cluster: Rearrangement to a Lower Energy

Structure. The Journal of Chemical Physics, 95, 1151–1159.

Boustani, I. (1995) Structure and Stability of Small

Boron Clusters. A Density Functional Theoretical Study.

Chemical Physics Letters, 240, 135–140.

Boustani, I. (1997) Systematic Ab Initio Investigation

of Bare Boron Clusters: Determination of the Geometry and

Electronic Structures of Bn (n = 2–14). Physical Review B,

, 16426–16438.

Zhai, H.J., Kiran, B., Li, J. and Wang, L.S. (2003)

Hydrocarbon Analogues of Boron Clusters—Planarity,

Aromaticity and Antiaromaticity. Nature Materials, 2, 827–

Atis, M., Ozdogan, C., Guvenc, Z.B. (2007) Structure

and Energetic of Bn (n = 2–12) Clusters: Electronic Structure

Calculations. International Journal of Quantum Chemistry,

, 729–744.

Kiran, B., Kumar, G.G., Nguyen, M.T., Kandalam,

A.K., et al. (2009) Origin of the Unusual Stability of B12 and

B13+Clusters. Inorganic Chemistry, 48, 9965–9967.

Bhattacharyya, P., Boustani, I., Shukla, A. (2018)

First Principles Electronic Structure Study of B12 Isomers:

Jahn–Teller Distortion Flattens the Icosahedron into a Disc.

arXiv:1802.01072v1 [physics.atm-clus] 4 Feb 2018, 1–32.


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