. 2020 Oct 29;5(44):28637–28642. doi: 10.1021/acsomega.0c03696

Table 1. Calculated Lattice Constants (a, c), Bond Lengths (N–C, C–X, Cu–X, and Cu–N), Electronic Band Gaps (E_g), Cutoff Frequencies (ω₀), and Debye Temperatures (θ_D) of Acoustic Phonons.

CuXCN	(a, c) (Å)	N–C (Å)	C–X (Å)	Cu–X (Å)	Cu–N (Å)	E_g (eV)	ω₀ (THz)	θ_D (K)
X = S	(3.86, 10.96)	1.17	1.66	2.35	1.90	2.11	2.54	121
	(3.85, 10.94),¹⁹ (3.88, 10.99)¹¹					2.13¹³
X = Se	(4.09, 11.26)	1.17	1.84	2.47	1.90	1.80	2.23	107
	(4.11, 11.28)⁸					1.81¹³

Table 1. Calculated Lattice Constants (a, c), Bond Lengths (N–C, C–X, Cu–X, and Cu–N), Electronic Band Gaps (Eg), Cutoff Frequencies (ω0), and Debye Temperatures (θD) of Acoustic Phonons.