钒、铬团簇的电子亲合能、硬度与原子数的关系

根据静电球形液滴模型理论和离子极化、屏蔽效应对团簇的影响, 推导适合钒、铬团簇电子亲合能、硬度与原子数关系符合的普遍公式: Y=ae2/R+b/R2+c, R=rsN1/3, 从而更方便地预测大尺寸团簇的性质参数, 并发现和分析结构和性质异常的小团簇, 如Vn(n=5, 7, 9, 13)和Crn(n=6, 10, 17)的性质.

Relationship Between Electron Affinity/Hardness and the Clusters Size of Vn/Crn Clusters

The relationship between the electron affinities, the hardness and the clusters size was studied for Vanadium clusters and Chromium clusters. According to the Spheroidal Jellium Model, a new formula EA(R)=W∞-ae2/R-b/R2(R=rsN1/3), which relates to the relationship of EA vs. n, is put forward with considering the polarization, the d-s hybridization in the atoms(or molecules) and the screening effect on the surface. Then the EA values at the infinite size are close to the metal’s work functions, and an excellent fitness is obtained that the EA values are accorded with EA(R)=W∞-ae2/R-b/R2 well even in small size clusters. Meanwhile, the clusters which changed to the bulk metallic clusters are began at V18 and Cr21, and the structures of some abnormal clusters V5, V7, V9, V13, Cr6, Cr10 and Cr17 are analyzed in detail.