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Identification of Magic Numbers in Homonuclear Clusters: The ε3 Stability Ranking Function.
The Journal of Physical Chemistry A ( IF 2.7 ) Pub Date : 2019-12-31 , DOI: 10.1021/acs.jpca.9b11264
Gabriel F S Fernandes 1 , Francisco B C Machado 1 , Luiz F A Ferrão 1
Affiliation  

With the rise of cluster-assembled materials, an index that is able to rank and identify stable clusters or molecules is of great interest in materials sciences and engineering. In the present work, we applied a stability ranking function (ε3) in nanoclusters formed by simple metals (Na, Mg), main group elements (Al), or transition metals (Ti, Cu). The ε3 function parameters are molecular properties derived from the wave function. These parameters can be divided into kinetic and thermodynamic descriptors, in which the kinetic descriptors are the ionization potential and electronic excitation energy, while the atomization free Gibbs energy is the thermodynamic one. This simple ε3 function was able to identify the possible magic numbers of the studied clusters across the periodic table in a good agreement with previous experimental and theoretical works.

中文翻译:

鉴定单核簇中的幻数:ε3稳定性排名函数。

随着团簇组装材料的兴起,一种能够对稳定的团簇或分子进行排序和识别的索引在材料科学和工程学中引起了极大的兴趣。在目前的工作中,我们在由简单金属(Na,Mg),主族元素(Al)或过渡金属(Ti,Cu)形成的纳米团簇中应用了稳定性等级函数(ε3)。ε3函数参数是从波动函数得出的分子特性。这些参数可分为动力学和热力学描述子,其中动力学描述子是电离势和电子激发能,而无雾化的吉布斯能是热力学描述子。
更新日期:2020-01-01
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