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- W2072357100 abstract "The formation and the structural and electronic properties of the (100) surface of the complex intermetallic compound Al${}_{13}$Co${}_{4}$ have been investigated using ab initio density functional methods. While the layered crystal structure of the compound suggests that the (100) surface is formed by cleaving the crystal between adjacent flat ($F$) and puckered ($P$) layers, a simulated cleavage experiment shows that the $P$ layer splits into two complementary parts to preserve the integrity of very stable clusters forming pentagonal bipyramids (PB's). The stable surface is terminated by an incomplete $P$ layer consisting of the tips of the PB clusters and exposing in the interstices that part of the underlying F layer forming the connection between the PB's. The stability of this strongly corrugated surface is further confirmed by the calculation of the surface energies and of the formation energies of surface vacancies, as well as by a simulated high-temperature annealing. The analysis of the electronic structure shows that the stability of the PB clusters arises primarily from strong, partially covalent vertical Co-Al-Co bonds between the tips of the clusters. Simulated scanning tunneling microscopy (STM) images are provided to permit a comparison with the STM experiments of Addou et al. [Phys. Rev. B 80, 014203 (2009)]. Measured and simulated STM images are in good agreement, possible reasons for the remaining differences in the Al/Co contrast are discussed in detail." @default.
- W2072357100 created "2016-06-24" @default.
- W2072357100 creator A5024507517 @default.
- W2072357100 creator A5090003078 @default.
- W2072357100 date "2011-09-12" @default.
- W2072357100 modified "2023-09-27" @default.
- W2072357100 title "Surface structures of complex intermetallic compounds: An<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:mtext mathvariant=bold>a</mml:mtext><mml:mtext>b</mml:mtext><mml:mspace width=4.pt /><mml:mtext>initio</mml:mtext></mml:mrow></mml:math>DFT study for the (100) surface of o-Al<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:msub><mml:mrow /><mml:mn>13</mml:mn></mml:msub></mml:math>Co<mml:math xmlns:mml=http://www.w3.…" @default.
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- W2072357100 doi "https://doi.org/10.1103/physrevb.84.115410" @default.
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