3.2 Characteristics of Superalkali salts of Graphynes
The atomic charges on the OM3 subunits of OM3@GYs (M = Li, Na, and K) were explored to analyze the electron transfer. Charge calculations were performed by using five methods including Merz-Kollman (MK), natural population analysis (NPA), atoms in molecules (AIM),54 atomic dipole moment corrected Hirshfeld (ADCH) population,55 and Becke population52 (see Table S1 in the ESI). Here, the MK charges are selected to show the electron transfer, which are listed in Table 1. As shown in Table 1, the superalkali subunits exhibit positive MK charges in the range of 0.473–1.011 |e |, indicating that the doping superalkali donates electron to the GYs moiety. Molecular orbital (MO) analysis shows that the frontier MOs are the contributions of GYs (without OM3 contribution), also exhibiting the electron transfer. Since these superalkali-doped systems have similar MO character, the highest occupied molecular orbitals (HOMOs) of three OLi3-doped model systems are taken as examples and depicted in Figure 4. Therefore, the OM3@GYs complexes are, in fact, superalkali salts of graphynes, and can be written as OM3+@GYs.