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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Study of AlC_n, Alc_n~+, and AlC_n~- (n = 1 - 7) Clusters
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Theoretical Study of AlC_n, Alc_n~+, and AlC_n~- (n = 1 - 7) Clusters

机译：AlC_n，Alc_n〜+和AlC_n〜-（n = 1-7）团簇的理论研究

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摘要

AlC_n, AlC_n~+, and AlC_n~- (n = 1-7) clusters have been studied by means of the B3LYP density functional method. Results of their equilibrium geometries, electronic energies, dipole moments, and vibrational frequencies are reported. The energy calculations show that the open-chain linear or quasi-linear isomers with the aluminum atom bound to the end of the carbon chain are the most stable geometry in all cases. For the AlC_n clusters the electronic structure is predicted to be a doublet, with the only exception of AlC. In the AlC_n~+ species, the electronic ground state was found to be alternately a singlet for odd n or a triplet for even n, again with the exception of the first member of the series, and in the AlC_n~- clusters the opposite was found. From the binding energies we can deduce an even-odd parity effect, with n-even clustering atoms being more stable than those with odd ones in the neutral and anionic clusters, whereas in the cations this effect is reversed. The ionization potentials (IP) and electron affinities (EA) also computed show an even-odd alternation with n-even clusters presenting both higher IP and EA than n-odd ones.
机译：利用B3LYP密度泛函方法研究了AlC_n，AlC_n〜+和AlC_n〜-（n = 1-7）团簇。报告了其平衡几何形状，电子能量，偶极矩和振动频率的结果。能量计算表明，在所有情况下，铝原子键合到碳链末端的开链线性或准线性异构体是最稳定的几何形状。对于AlC_n团簇，除AlC唯一例外，其电子结构预计为双峰。在AlC_n〜+物种中，电子基态被发现交替为奇数n的单重态或偶数n的三重态，除了该系列的第一个成员外，在AlC_n〜-簇中相反找到了。根据结合能，我们可以推断出奇偶校验效应，在中性和阴离子簇中，n-偶簇原子比具有奇数簇原子更稳定，而在阳离子中，这种作用相反。计算出的电离势（IP）和电子亲和力（EA）也显示出奇偶交替，其中n个偶数簇的IP和EA均高于n个奇数簇。

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