Table 3 The total static polarizability (Δα), and the Δα along x (Δα‖) and z (Δα⊥) directions of Ti2CF2 adsorption configurations.

From: Revisiting the anchoring behavior in lithium-sulfur batteries: many-body effect on the suppression of shuttle effect

Ti2CF2

Li2S

Li2S2

Li2S4

Li2S6

Li2S8

Δα(bohr3)

33.7

41.3

37.2

22.7

22.2

Δα‖(bohr3)

52.1

51.2

54.2

51.4

48.3

Δα⊥(bohr3)

32.7

52.8

48.9

10.5

9.6

Q (e)

0.73

0.85

1.08

0.42

0.58

NG

Li2S

Li2S2

Li2S4

Li2S6

Li2S8

Δα(bohr3)

4.3

5.7

12.0

11.9

11.0

Δα⊥(bohr3)

−7.4

−9.2

−20.3

−12.1

−14.7

Q (e)

0.67

0.75

0.55

0.36

0.38

  1. Summary of the static polarizability and charge transfer in Ti2CF2 and NG systems
  2. The charge transfer (Q) between LiPSs and Ti2CF2(NG) are also shown in the table
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