单分子磁体（ＳＭＭ）是一种新型的纳米分子磁性颗粒材料，它们在仅有一个分子的情况下仍有较大的自旋角动量和明显的各向异性能。在低温状态下，磁性分子会稳定的保持在某个自旋态上并具有磁性。这种特性使磁性分子适合成为未来信息存储和处理的磁性单元。至今为止，大量的实验和理论工作都致力于研究电势差驱动的分子磁体电子输运，但是对由热偏压驱动的分子磁体的热电输问题我们却知之甚少。基于这个现状，本项目借助巨自旋模型和主方程计算方法，结合热电效应在其他纳米结构中的研究要点，探索和寻找在单分子磁体内实现热——自旋转化的技术方法，从而揭示磁分子内出现非弹性电子自旋输运的物理本质。本项目研究能够帮助我们从物理原理上认识单分子磁体热电输运问题，同时也为实验上设计单分子磁体的热自旋电子器件提供理论支持和研发思路。

The single-molecule magnet (SMM) is a kind of nano magnetic molecular material. Unlike other nano-particles, the SMMs are molecules with a relatively large net spin moment and significant uniaxial magnetic anisotropy. At low temperature, these molecules are trapped in one of the two metastable spin states .The bistability makes SMMs to be a suitable base for memory cells of future information storage and processing technology.So far, physicists have extensively investigated the spin dependent electronic transport properties in the SMM, but know little about thermal electron tunneling process in these molecules. So in this program, we will theoretically investigate the heat and spin mutual conversion process in the SMM with master equation technical and giant spin model. It will afford us more details in physical pictures about inelastic electron spin tunneling process in SMM's devices. And such theoritical studies are valuable for the development of nanoscale molecular spintronic devices based on thermal-electrical and thermal-spin properties of single-molecule magnets.