Taking into account the effects of atomic number of M in superalkali
unit and pore size of graphyne on first hyperpolarizabilities, we
conclude that the combination of superalkali OLi3 and
GTY with a large pore is more advantageous for designing superalkali
salts of graphynes with high stability and excellent NLO properties.
Besides, the large β 0 value of
OLi3+@GTY– is a new
record for superalkali/superalkaline-earth doped graphynes. The above
results may provide important references for further studies of such
graphynes and their derivatives.