The Reversible Spin Switch by External Control of Interval Distance of CuPc and C59N with the investigation of DFT

In this paper, we introduce a new kind of spin switch based on a joint system of copper phthalocyanine (CuPc) and C59N. Using density functional theory, we investigate the total magnetic moment of this system when gradually changing the interval distance between two molecules. The spin hopping happens during the critical distance with very low energy. This phenomenon shows a possible reality of reversible spin switch by external control of the interval distance. With orbital analysis and electron transfer consideration, the form of C59N+- CuPc- ion pair support this spin hopping phenomenon.