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.
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∞ -ae^2/R-b/R^2（R =rN1/3） , 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∞ -ae^2/R -b/R^2 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, VT, V9, V13, Cr6, Cr10 and Cr17 are analyzed in detail.
出处
《高等学校化学学报》
SCIE
EI
CAS
CSCD
北大核心
2008年第8期1629-1634,共6页
Chemical Journal of Chinese Universities
基金
国家自然科学基金(批准号:20773014)
高等学校学科创新引智计划(批准号:B07012)资助
关键词
钒团簇
铬团簇
电子亲合能
硬度
Vanadium cluster
Chromium cluster
Electron affinity
Hardness
