Table 1 Comparison of calculated film geometries for a 3-layer K film on graphite in a hexagonal cell 29.47 Å square.

From: Simple metal under tensile stress: layer-dependent herringbone reconstruction of thin potassium films on graphite

System

Geometry

E C [eV/at.]

∆E [meV/at.]

d ┴ (K-C) [Å]

r top (K-K) [Å]

∆h [Å]

I

ABA

0.917

—

3.02

4.91

—

II

ABC

0.916

−1

3.04

4.91

—

III

AB(A + C line)

0.903

−14

2.97

4.61

0.45

IV

AB(C + A line)

0.904

−13

2.96

4.57

0.31

V

A(B + C line)A

0.911

−6

2.97

4.91 (4.58)

0.21 (0.12)

VI

AB(A/C/A)

0.902

−15

3.02

4.64

1.96

  1. The geometries are labelled according to the stacking sequence starting from the bottom layer (A). The line defects initially placed in either the A or C positions (Fig. 3a). The values in parentheses correspond to the defect layer. The cohesive energies EC and its changes with ∆E are shown per K atom. Structural parameters shown: d┴(K-C), separation between the first K layer and graphite; rtop(K-K), average lateral K-K bond distance within the most top layer; and ∆h, height variation corrugation within in the top most K layer.
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