摘要：With the purpose of searching for new intriguing nanomaterial for spintronics, a series of novel metalloporphyrin nanowires (M-PPNW, M = Cr, Mn, Fe, Co, Ni, Cu and Zn) and hybrid nanowires fabricated by metalloporphyrin and metal-phthalocyanine (M-PCNW) are systematically investigated by means of first-principles calculations. Our results indicate that the transition metal atoms (TMs) embedded in the frameworks distribute regularly and separately, without any trend to form clusters, thus leading to the ideally ordered spin distribution. Except for the cases embedded with Ni and Zn, the others are spin-polarized. Remarkably, the Mn-PPNW, Mn-PCNW, MnCu-PPNW, MnCr-PCNW, and MnCu-PCNW frameworks all favor the long-ranged ferromagnetic spin ordering and display half-metallic nature, which are of greatest interest and importance for electronics and spintronics. The predicted Curie temperature for the Mn-PCNW is about 150 K. In addition, it is found that the discrepancy in magnetic coupling for these materials is related to the competition mechanisms of through-bond and through-space exchange interactions. In the present work, we propose not only two novel sets of 1D frameworks with appealing magnetic properties, but also a new strategy in obtaining the half-metallic materials by the combination of different neighboring TMs.
