Table 2 Bonding information comparison of ReS2 and MoS2

From: High-throughput first-principles-calculations based estimation of lithium ion storage in monolayer rhenium disulfide

Properties

ReS2

MoS2

Intra-cluster

Inter-cluster

\(d_{{\mathrm{metal}}-{\mathrm{metal}}}^{{\mathrm{avg}}.}\) (Å)

2.88

3.78

3.18

\({\mathrm{ICOHP}}_{{\mathrm{metal}} - {\mathrm{metal}}}^{{\mathrm{avg}}.}\)

−1.26

−0.05

−0.58

\(d_{{\mathrm{metal}}-{\mathrm{S}}}^{{\mathrm{avg}}.}\) (Å)

2.38

2.45

2.41

\({\mathrm{ICOHP}}_{{\mathrm{metal}}\!-\!{\mathrm{S}}}^{{\mathrm{avg}}.}\)

−3.18

−2.79

−3.16

\(E_{{\mathrm{cohesive}}}\) (eV)

−5.46

−5.33