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• W2037622810 abstract "Theoretical electronic structure studies on the neutral ${mathrm{Al}}_{13}X$ ($X=mathrm{F}$, Cl, Br, and I) clusters have been carried out using a gradient-corrected density functional approach. A low-symmetry (ontop: ${C}_{s}$) isomer is found to be the most stable for the ${mathrm{Al}}_{13}X$ clusters. The shape of the ${mathrm{Al}}_{13}$ moieties in the ${C}_{s}$ isomers is significantly distorted from the highly symmetric icosahedral structure and is similar to the ${mathrm{Al}}_{13}$ cationic structure. The binding energy between ${mathrm{Al}}_{13}$ and the halogen atoms increases as $X$ goes from I $(2.96phantom{rule{0.3em}{0ex}}mathrm{eV})$ to F $(5.79phantom{rule{0.3em}{0ex}}mathrm{eV})$. Population analysis shows that the bonding of ${mathrm{Al}}_{13}$ to the halogen atoms is predominantly ionic. We found that there is a linear relationship between the binding energy of ${mathrm{Al}}_{13}--X$ and the electronegativity of $X$. From the calculated binding energies and highest occupied molecular orbital--lowest unoccupied molecular orbital gaps, we conclude that the ${mathrm{Al}}_{13}X$ clusters are kinetically and thermodynamically stable. The structure of ${mathrm{Al}}_{13}{X}^{ensuremath{-}}$ clusters is highly symmetric (ontop: ${C}_{5v}$), implying that the cluster's extra electron is localized in the ${mathrm{Al}}_{13}$ moiety." @default.
• W2037622810 created "2016-06-24" @default.
• W2037622810 creator A5027051108 @default.
• W2037622810 creator A5068120633 @default.
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• W2037622810 date "2005-10-28" @default.
• W2037622810 modified "2023-10-03" @default.
• W2037622810 title "Structure and electronic properties of<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mi mathvariant=normal>Al</mml:mi><mml:mn>13</mml:mn></mml:msub><mml:mi>X</mml:mi></mml:mrow></mml:math>(<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi mathvariant=normal>F</mml:mi></mml:mrow></mml:math>, Cl, Br, and I) clusters" @default.
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• W2037622810 doi "https://doi.org/10.1103/physrevb.72.155439" @default.
• W2037622810 hasPublicationYear "2005" @default.
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