CAJ | 학술논문

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.该结果为化学改性铝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.
채용제일성원리밀도범함이론연구료납미선결구적목류전재료.결구적이론모의결과현시,목류전납미선궤계성능흔고,차기형변과정중현시출일충특수적자체현상.형성능、투영태밀도이급전하밀도적계산결과현시,사용전부성접근류적탄원소가대목류전납미선화학개성동시불실거기량호적결구성능화전자성능.해결과위화학개성려류전납미선재료응용우최화제공료의거.저사목류전납미선재료장재납미전자학、납미궤계학、최화、납미한역등연구중유잠재응용.
Molybdenum-based materials are good catalysts. The structural properties of a chemically modified MoSI nanowire were investi-gated by density functional theory calculations. The structural simulation showed that MoSI nanowires have good flexibility and showed hysteresis in its structural evolution. The formation energy, projected density of states, and charge density showed that the chemical modifi-cation of MoSI nanowires is possible without losing useful structural and electronic properties useful for applications in catalysis. We suggest potential applications for MoSI nanowire materials in nanoelectronics, nanoelectromechanical, catalysis, and nano-confmement investiga-tions.