Electronic Structure of the CuCl₂(100) Surface: A DFT First-Principle Study

Table 2

Calculated structural parameters of the CuCl₂(100) surface using (3 × 3 × 1) and (5 × 5 × 1) 𝑘-point set of Monkhorst and Pack, angle 𝐵 is the one in the unit cell as in Figure 3.

Bond length (Å)	(3 × 3 × 1)	(5 × 5 × 5)	Bond angle (^°)	(3 × 3 × 1)	(5 × 5 × 5)
Cu1–Cl1	2.287	2.275	Cu1–Cl1–Cu2	94	94
Cl1–Cu2	2.280	2.273	Cl1–Cu2–Cl2	93.8	94
Cu1–Cl3	2.270	2.270	Cl1–Cu1–Cl3	86	86
Cl3–Cu2	2.270	2.275	Cu1–Cl3–Cu2	94	94
Cu1–Cu3	7.190	7.190	Cl1–Cu2–Cl3	86.2	86
Cl3–Cl5	4.090	4.090	𝐵	111.3	110.5
Cu2–Cu4	7.190	7.190	—	—	—
Cl4–Cu6	4.080	4.080	—	—	—