▎ 摘　　要

In the short zigzag-edged aza-Mo " bius graphene ribbon [2,7], a Li atom monosubstitutes the end H atom from the knot subring (1) to the subring (7), respectively, seven structures of short monolithiated aza-Mo " bius graphene ribbon isomers [Mo " Li (1), Mo " Li (2), Mo " Li (3), Mo " Li (4), Mo " Li (5), Mo " Li (6), and Mo " Li (7)] with all the real frequencies are obtained at the B3LYP/ 6-31G (d) level. The results of the static first hyperpolarizabilities (b0) show that lithiation effect on b0 is obvious. The b0 value of Mo " Li (4) (1019 a. u.) is about 4 times of 250 a. u. of the aza-Mo " bius graphene ribbon. For the lithiated Mo " bius isomers, the lithium-orientation effect is exhibited. The lithiated subring is or near the knot subring, the isomers [Mo " Li (1), Mo " Li (2), and Mo " Li (7)] have small b0 values, while that is far away from the knot subring, the isomers [Mo " Li (4) and Mo " Li (5)] have large b0 values. For the Mo " M (1) (M Li, Na, and K), the alkali atomic number dependence for the static hyperpolarizability (a0) and b0 is found that both the a0 and b0 value increase with increasing the alkali atomic number in the orders of 275.27 (M Li) < 279.75 (M Na) < 284.77 a. u. and 352 (M Li) < 590 (M Na) < 706 a. u. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 111: 2406-2415, 2011