掺杂化合物K_3C_(60)晶体的结合能  

Cohesive Energy of Doped-Complex K_3C_(60) Crystal

作　　者：刘红[1] 陈宗璋[1] 彭景翠[1] 

机构地区：[1]湖南大学化学化工学院应用物理系,长沙410082

出　　处：《Chinese Journal of Chemical Physics》1999年第4期401-404,共4页化学物理学报（英文）

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 

分 类 号：O613.71[理学—无机化学] O614.113[理学—化学]