Relative stability of planar clusters B11, B12, and B13 in neutral- and charged-states

Levan Chkhartishvili

doi:10.24294/can.v3i2.761

Relative stability of planar clusters B11, B12, and B13 in neutral- and charged-states

Levan Chkhartishvili

Article ID: 761
Vol 3, Issue 2, 2020

VIEWS - 842 (Abstract) 241 (PDF)

Abstract

Theoretically, within the diatomic model, the relative stability of most abundant boron clusters B₁₁, B₁₂, and B₁₃ with planar structures in neutral, positive and negative charged-states is studied. According to the specific (per atom) binding energy criterion, B₁₂⁺ (6.49 eV) is found to be the most stable boron cluster, while B₁₁^– + B₁₃⁺ (5.83 eV) neutral pair is expected to present the preferable ablation channel for boron-rich solids. Obtained results would be applicable in production of boron-clusters-based nanostructured coating materials with super-properties such as lightness, hardness, conductivity, chemical inertness, neutron-absorption, etc., making them especially effective for protection against cracking, wear, corrosion, neutron- and electromagnetic-radiations, etc.

Keywords

Cluster; Charge State; Specific Binding Energy; Diatomic Model; Relative Stability; Clusters-based Coating Material; Boron

Full Text:

PDF

References

1. Becker R, Chkhartishvili L, Martin P. Boron, the new graphene? Vacuum Technology & Coating 2015; 16 (4): 38–44.

2. Becker R, Chkhartishvili L, Martin P. Tribological applications for boron. Vacuum Technology & Coating 2015; 16 (10): 36–41.

3. Chkhartishvili L. Micro- and nano-structured boron. In: Perkins GL (editor). Boron. Compounds, production and application. New York: Nova Science Publishers; 2011.p. 221–294.

4. Chkhartishvili L. Nanoboron (An overview). Nano Studies 2011; 3: 227–314.

5. Chkhartishvili L. All-boron nanostructures. In: Kharisov B I, Kharissova O V, Ortiz–Mendez U (editors). CRC concise encyclopedia of nanotechnology. Boca Raton: CRC Press; 2016. p. 53–69.

6. Albert B, Hillebrecht H. Boron: Elementary challenge for experimenters and theoreticians. Angewandte Chemie International Edition 2009; 48(46): 8640–8668.

7. Boustani I. Towards novel boron nanostructural materials. In: Springborg M (editor). Chemical Modelling: Applications and theory. Cambridge: Royal Society of Chemistry; 2011. p. 1–44.

8. Fermi E. Molecules, crystals, and quantum statistics. New York, Amsterdam: W. A. Benjamin INC; 1966.

9. Novikova SI. Thermal Expansion of Solids. Mos-cow: Nauka; 1974.

10. Slutsker AI, Gilyarov VL, Luk’yanenko AS. Energy features of an adiabatically loaded anharmonic oscillator. Physics of the Solid State 2006; 48(10): 1947–1953.

11. Chkhartishvili L, Gabunia D, Tsagareishvili O, et al. Estimation of isotopic composition effect on substance melting temperature. Bulletin of the Georgian National Academy of Sciences 2004; 170(3): 530–532.

12. Chkhartishvili LS, Gabunia DL, Tsagareishvili OA. Estimation of the isotopic effect on the melting parameters of boron. Inorganic Materials 2007; 43(6): 594–596.

13. Chkhartishvili LS, Gabunia DL, Tsagareishvili OA. Effect of the isotopic composition on the lattice parameter of boron. Powder Metallurgy and Metal Ceramics 2008; 47(9-10): 616–621.

14. Gabunia D, Tsagareishvili O, Chkhartishvili L, et al. Isotopic composition dependences of lattice constant and thermal expansion of β-rhombohedral boron. Journal of Physics: Conference Series 2009; 176(012022): 1–10.

15. Chkhartishvili L, Tsagareishvili O, Gabunia D. Isotopic expansion of boron. Journal of Metallurgical Engineering 2014; 3 (3): 97–103.

16. Chkhartishvili L. On quasi-classical estimations of boron nanotubes ground-state parameters. Journal of Physics: Conference Series 2009; 176(1): 1–9.

17. Chkhartishvili L. Molar binding energy of the boron nanosystems. In: Konuk A, Kurama H, Ak H, et al. (editors). Proceedings of the 4th international boron symposium. Ankara: Osmangazi University; 2009. p.153–160.

18. Chkhartishvili L. Nanotubular boron: Ground-state estimates. In: Chikoidze E, Tchelidze T (editors). New developments in materials science. New York: Nova Science Publishers; 2011. p. 67–80.

19. Oganov AR, Chen J, Gatti C, et al. Ionic high-pressure form of elemental boron. Nature 2009; 457(7251): 863–867.

20. Chkhartishvili L, Becker R. Effective atomic charges and dipole moment of small boron clusters. Proceedings of the ICANM 2015. Ottawa: IAEMM; 2015. p. 130–147.

21. Becker R, Chkhartishvili L. Dipole moment of quasi-planar boron clusters. Nano Studies 2015; 11: 29–48.

22. Chkhartishvili L, Becker R, Avci R. Relative stability of boron quasi-planar clusters. In: Darsavelidze G, Guldamashvili A, Chedia R, et al. (editors). Proceedings of the international conference “Advanced Materials & Technologies”. Tbilisi: Uni-versal; 2015. p. 42–46.

23. Chkhartishvili L. Small elemental clusters in pair interaction approximation. Proceedings of the ICANM 2016. Montreal: IAEMM 2016. p. 128–132.

24. Chkhartishvili L. Planar clusters of identical atoms in equilibrium: 1. Diatomic model approach. American Journal of Nano Research & Applications 2017; 5(3-1): 1–4.

25. Chkhartishvili L. Quasi-planar elemental clusters in pair interactions approximation. Open Physics 2016; 14(1): 617–620.

26. Chkhartishvili L. Boron quasi-planar clusters. In: Pogrebnjak A D (editor). A mini-review on diatomic approach. Proceedings of the IEEE 7th internation-al conference on nanomaterials: Applications & properties (NAP—2017), Part 4, Track: Nano-materials for electronics, spintronics and photonics; Sumy: Sumy State University; 2017. p. 1–5.

27. Chkhartishvili L, Lezhava D, Tsagareishvili O. Quasi-classical determination of electronic energies and vibration frequencies in boron compounds. Journal of Solid State Chemistry 2000; 154(1): 148–152.

28. Chkhartishvili L, Mamisashvili N, Maisuradze N. Single-parameter model for multi-walled geometry of nanotubular boron. Solid State Sciences 2015; 47: 61–67.

29. Hayes WM (editor-in-chief). Handbook of Chemistry and Physics (94th Ed.). Boca Raton: CRC Press; 2013. p. 10–147 & 10–197.

30. Bambakidis G, Wagner RP. Electronic structure and binding energy of the icosahedral boron cluster B12. Journal of Physics and Chemistry of Solids 1981; 42(11): 1023–1025.

31. Kawai R, Weare JH. Instability of the B12 icosahedral cluster: Rearrangement to a lower energy structure. The Journal of Chemical Physics 1991; 95(2): 1151–1159.

32. Boustani I. Structure and stability of small boron clusters. A density functional theoretical study. Chemical Physics Letters 1995; 240(1-3): 135–140.

33. Boustani I. Systematic ab initio investigation of bare boron clusters: Determination of the geometry and electronic structures of Bn (n = 2–14). Physical Review B 1997; 55(24): 16426–16438.

34. Zhai H, Kiran B, Li J, et al. Hydrocarbon analogues of boron clusters — planarity, aromaticity and anti-aromaticity. Nature Materials 2003; 2(12): 827–833.

35. Atis M, Ozdogan C, Guvenc ZB. Structure and energetic of Bn (n = 2–12) clusters: Electronic structure calculations. International Journal of Quantum Chemistry 2007; 107(3): 729–744.

36. Kiran B, Kumar GG, Nguyen MT, et al. Origin of the unusual stability of B12 and B13+ clusters. Inorganic Chemistry 2009; 48(21): 9965–9967.

37. Bhattacharyya P, Boustani I, Shukla A. First principles electronic structure study of B12 isomers: Jahn–Teller distortion flattens the icosahedron into a disc. arXiv: 1802.01072v1 [physics.atmclus] 4 Feb 2018; 1–32.

DOI: https://doi.org/10.24294/can.v3i2.761