摘要
利用点电荷模型，考虑各离子间的短程相互作用，计算了K3C60晶体中各离子和原胞的结合能，求得晶格常数a＝14．51，体积弹性模量B＝26．23GPa，与实验测量值相符;另外八面体空隙中钾离子的结合能很小，仅有0．17eV，在3种离子中是最不稳定的。
By using the point-charge model and taking account of the short-range interactions among the kinds of ion, the authors have computed the cohesive energies of all kinds of ion and a cell in K3C60 cyrstal. The calculated crystal lattice constant at equilibrium a= 14.51A, and the bulk modulus B is 26.23GPA, which are in agreement with experimental values. In additin,the cohesive energy of the alkali ion on the octahedral site is very small, only 0.17eV, which is the most unstable ion among three kinds of ion.
关键词
K3C60
晶体
点电荷模型
结合能
碳60
钾掺杂
K3C60 crystal Point charge model Cohesive engery Crystal lattice constant Bulk modulus
