WAN XianGang, DONG JinMing, XING DingYu
理论物理通讯. 1999, 32(4): 515-520.
Using the extended Hubbard model and sum-over-state method, we have calculated the linear polarizability α and the third-order nonlinear polarizability γ for (C59N)2. We find that (C59N)2 has very big γ value (around esu), and its α and γ values are bigger than those of C59N. In particular, when 1.2 eV≤3ω, (C59N)2 as much larger γ values than C59N.