Chem. J. Chinese Universities
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NIE Xiao-Qin, XU Wen-Guo*, LU Shi-Xiang
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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
CLC Number:
O641
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NIE Xiao-Qin, XU Wen-Guo*, LU Shi-Xiang. Relationship Between Electron Affinity/Hardness and the Clusters Size of Vn/Crn Clusters[J]. Chem. J. Chinese Universities, doi: .
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http://www.cjcu.jlu.edu.cn/EN/Y2008/V29/I8/1629