高等学校化学学报

高等学校化学学报

• 研究论文 • 上一篇    下一篇

钒、铬团簇的电子亲合能、硬度与原子数的关系

聂小琴, 徐文国, 卢士香   

  1. 北京理工大学理学院, 化学物理研究所, 北京 100081
  • 收稿日期:2007-09-24 修回日期:1900-01-01 出版日期:2008-08-10 发布日期:2008-08-10
  • 通讯作者: 徐文国

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

NIE Xiao-Qin, XU Wen-Guo*, LU Shi-Xiang   

  1. Institute for Chemical Physics, School of Science, Beijing Institute of Technology, Beijing 100081, China
  • Received:2007-09-24 Revised:1900-01-01 Online:2008-08-10 Published:2008-08-10
  • Contact: XU Wen-Guo

PDF (PC)

被引次数

2

摘要： 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.

关键词: 钒团簇, 铬团簇, 电子亲合能, 硬度

Abstract: 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.

Key words: Vanadium cluster, Chromium cluster, Electron affinity, Hardness

中图分类号: 

TrendMD: