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采用第一性原理密度泛函理论研究了纳米线结构的钼硫碘材料. 结构的理论模拟结果显示, 钼硫碘纳米线机械性能很高, 且其形变过程中显示出一种特殊的磁滞现象. 形成能、投影态密度以及电荷密度的计算结果显示, 使用电负性接近硫的碳元素可对钼硫碘纳米线化学改性同时不失去其良好的结构性能和电子性能. 该结果为化学改性钼硫碘纳米线材料应用于催化提供了依据. 这些钼硫碘纳米线材料将在纳米电子学、纳米机械学、催化、纳米限域等研究中有潜在应用.
The first principles of density functional theory was used to study the nanostructure molybdenum-sulfur-iodine materials.The theoretical simulation results show that the molybdenum-sulfur-iodine nanowires have high mechanical properties and exhibit a special hysteresis during the deformation The formation energies, projection state density and charge density calculations show that the use of carbon near negative electronegativity can chemically modify molybdenum sulfur iodide nanowires without losing their good structural and electronic properties.The results are The chemical modification of molybdenum sulfur iodine nanowire materials used in the catalyst provided the basis for these molybdenum sulfur iodine nanowire materials in nanoelectronics, nanomechanics, catalysis, nanoscale studies have potential applications.