Beyond this point, the RDPs decrease with the distance and converge to a bulk value. The maximum of the first coordination shell is located between 2.66 Å to 2.81 Å. As the dielectric constant decreases, the location of the maximum shifts to shorter distances, indicating an increase in the interaction strength between the TBT monomer and Li + ion. Furthermore, the magnitude of the first peak increases as the dielectric constant of the medium decreases, suggesting that the Li + ion experiences stronger binding with the TBT monomer in a medium with lower dielectric constants.