【摘要】 采用第一原理密度泛函理论方法研究了小富勒烯C28在Si(001)-c(2×1)表面的化学吸附机理,分析了吸附前后基底和富勒烯构型的变化、吸附能、电荷转移以及电子态密度.结果表明:C28与Si(001)表面具有很强的相互作用;基底和富勒烯分子发生了晶格松弛和结构扭曲;C28位于Si(001)表面沟渠位置的吸附构型最稳定,吸附能达到5.00 eV;Si(001)表面沉积C28后表面导电性能明显增强.更多还原

【Abstract】 Density functional theory based on ab initio method was performed to study the chemisorption behavior of a small fullerene molecule,C28,on the Si(001)-c(2×1) surface.The structural changes of the substrate and fullerene,adsorption energies,charge transfer and electronic density of states were analyzed.The results indicate that the strong interactions take place between C28 and Si(001) surface.The substrate and fullerene molecule undergo the lattice relaxation and structural deformation.The strongest chemisorption occurs at the trench site and the adsorption energy is up to 5.00 eV.The conductivity of Si(001) surface is significantly improved upon C28 adsorption.更多还原