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Model reconstructions for the Si(337) orientation
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10.1063/1.2064309
/content/aip/journal/jap/98/7/10.1063/1.2064309
http://aip.metastore.ingenta.com/content/aip/journal/jap/98/7/10.1063/1.2064309

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Top and side views of the unreconstructed Si(337) surface. The rectangle represents the simulation cell that is subjected to shifted periodic boundary conditions (Ref. 19) and the solid arrows are the corresponding periodic vectors; four such periodic cells are shown in the figure in order to aid the eye with the shifted boundary conditions. The darker shade marks the undercoordinated surface atoms.

Image of FIG. 2.
FIG. 2.

(Color online) Structural features (top and side views) that can be present on low-energy Si(337) reconstructions: (a) dimers, (b) rebonded atoms, (c) tetramers, and (d) honeycombs. In each case, the atoms that make up the motif are shown in darker shade.

Image of FIG. 3.
FIG. 3.

(Color online) Models of Si(337) reconstructions with atoms per unit cell, after the DFT relaxation (top and side views). The surface energy computed from first principles is indicated for each structure, along with the corresponding value (in parentheses) determined with the HOEP interaction model (Ref. 20). The dark shade marks the undercoordinated atoms. The four-coordinated atoms that are exposed at the surface are shown in white. Apart from the relaxations, dimer tilting, and perhaps the relative phase of dimerization, the structure shown in panel (b) is the same as that proposed in Ref. 5, and reconstructions in panels (e) and (f) are similar to the model in Ref. 9.

Image of FIG. 4.
FIG. 4.

(Color online) Si(337) reconstructions with atoms per unit cell, after the DFT relaxation (top and side views). The surface energy computed from first principles is indicated for each structure, along with the corresponding value (in parentheses) determined with the HOEP interaction model (Ref. 20). The dark shade marks the undercoordinated atoms, while the four-coordinated atoms that are exposed at the surface are shown in white. The lowest-energy Si(337)- reconstructions are shown in panels (a) and (b). These structures differ in the position of the dimers in the unit cell: the dimers can be part of a seven-member ring [side view, panel (a)], or be part of a tetramer [panel (b)]. The models shown in panels (a) and (b) are the same as those reported in Ref. 14 for the two (337) units that are part of a (5 5 12) cell.

Image of FIG. 5.
FIG. 5.

(Color online) Models of Si(337) reconstructions with atoms per unit cell, after the DFT relaxation (top and side views). The surface energy computed from first principles is indicated for each structure, along with the corresponding value (in parentheses) determined with the HOEP interaction model (Ref. 20). The dark blue marks the undercoordinated atoms, while the four-coordinated atoms that are exposed at the surface are shown in white. The best model [panel(a)] is stabilized by flat pentamers and subsurface interstitials.

Tables

Generic image for table
Table I.

Surface energies of selected Si(337)- reconstructions, sorted by the number of atoms in the periodic cell. The second column shows the number of dangling bonds per unit area, counted after relaxation with HOEP; the dangling bond density at the DFT level is shown in parentheses. Columns three and four list the surface energies given by the HOEP potential (Ref. 20) and by density-functional calculations (Ref. 22).

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/content/aip/journal/jap/98/7/10.1063/1.2064309
2005-10-04
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Model reconstructions for the Si(337) orientation
http://aip.metastore.ingenta.com/content/aip/journal/jap/98/7/10.1063/1.2064309
10.1063/1.2064309
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