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Geometries, stabilities and electronic properties of beryllium-silicon Be2Si(n) clusters.

Journal Article


Abstract


  • The equilibrium geometries, growth patterns, stabilities, and electronic properties of bimetallic Be₂Si(n) (n = 1-11) clusters are systematically investigated at the B3LYP/6-311G(d) level of theory. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The optimized results suggest that the three-dimensional structures are observed for the most stable isomers of Be₂Si(n) clusters when n > 2. The calculated vertical ionization potential for the lowest-energy isomers are comparable to the experimental values of Si(n+2). According to the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO gaps calculations, we identify that the Be₂Si₂ and Be₂Si₅ clusters are more stable, and Be atoms doping enhance the chemical reactivity of the Si n host. The natural population and natural electron configuration analyses indicate that the Be atoms possess positive charge at n = 1-5 but negative charge at n = 6-11. The chemical hardness of Be₂Si(n) clusters show three local maxima at n = 2, 5, and 9, whereas three local minima are found for the corresponding chemical potential, meaning these clusters are more stable than their neighboring cluster sizes.

Publication Date


  • 2014

Citation


  • Zhang, S., Wu, J. -H., Cui, J. -W., Lu, C., Zhou, P. -P., Lu, Z. -W., & Li, G. -Q. (2014). Geometries, stabilities and electronic properties of beryllium-silicon Be2Si(n) clusters.. Journal of molecular modeling, 20(5), 2242. doi:10.1007/s00894-014-2242-4

Web Of Science Accession Number


Start Page


  • 2242

Volume


  • 20

Issue


  • 5

Abstract


  • The equilibrium geometries, growth patterns, stabilities, and electronic properties of bimetallic Be₂Si(n) (n = 1-11) clusters are systematically investigated at the B3LYP/6-311G(d) level of theory. Harmonic vibrational analysis has been performed to assure that the optimized geometries are stable. The optimized results suggest that the three-dimensional structures are observed for the most stable isomers of Be₂Si(n) clusters when n > 2. The calculated vertical ionization potential for the lowest-energy isomers are comparable to the experimental values of Si(n+2). According to the averaged binding energy, fragmentation energy, second-order energy difference and HOMO-LUMO gaps calculations, we identify that the Be₂Si₂ and Be₂Si₅ clusters are more stable, and Be atoms doping enhance the chemical reactivity of the Si n host. The natural population and natural electron configuration analyses indicate that the Be atoms possess positive charge at n = 1-5 but negative charge at n = 6-11. The chemical hardness of Be₂Si(n) clusters show three local maxima at n = 2, 5, and 9, whereas three local minima are found for the corresponding chemical potential, meaning these clusters are more stable than their neighboring cluster sizes.

Publication Date


  • 2014

Citation


  • Zhang, S., Wu, J. -H., Cui, J. -W., Lu, C., Zhou, P. -P., Lu, Z. -W., & Li, G. -Q. (2014). Geometries, stabilities and electronic properties of beryllium-silicon Be2Si(n) clusters.. Journal of molecular modeling, 20(5), 2242. doi:10.1007/s00894-014-2242-4

Web Of Science Accession Number


Start Page


  • 2242

Volume


  • 20

Issue


  • 5