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首页> 外文期刊>The European Physical Journal D >First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, Aln xn Sbn yn (x + y = 3, 5), clusters
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First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, Aln xn Sbn yn (x + y = 3, 5), clusters

机译：气相法研究铝锑化物Aln xn Sbn yn（x + y = 3，5）团簇的结构，能级和光谱参数的第一原理

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摘要

Theoretical methods (DFT/B3LYP and MP2) have been used to optimize the geometries of the Al x Sb y (x + y = 3, 5) clusters and their anions. Single point energy computations at CCSD(T) level have also been performed using the optimized B3LYP and MP2 structures. The basis sets used for Al and Sb atoms are 6-311+G(2d) and LANL2DZdp ECP, respectively. Harmonic vibrational frequency computations were carried out to confirm the nature of the stationary points. We report the structural and spectroscopic parameters of the named clusters. We also report the relative energy of the clusters, the vertical electron detachment energy, the adiabatic electron detachment energy and the adiabatic electron affinity. The most stable structures at the CCSD(T)//MP2 level are, the D ∞h linear structure (AlSb2) and the C 2v V-bent structure (AlSb 2 − ), the C 2v V-bent structure (Al2Sb and its anion), the C 2v edge-capped tetrahedron (Al2Sb3 and its anion), the C 2v trigonal bipyramidal structure (Al3Sb2 and its anion), the C 4v square pyramidal (AlSb4) and a C 2v ground structure for its anion, the C 2v planar trapezoidal structure (Al4Sb) and the C 2v edge-capped tetrahedron (Al4Sb−). The adiabatic electron affinities calculated at the CCSD(T)//MP2 level are 2.17 eV (AlSb2), 2.17 eV (Al2Sb), 2.38 eV (Al2Sb3), 2.76 eV (Al3Sb2), 2.21 eV (AlSb4) and 2.03 eV (Al4Sb). The findings of this research are analysed, discussed and compared with the analogous picnogenides clusters.
机译：理论方法（DFT / B3LYP和MP2）已用于优化Al x Sb y（x + y = 3，5）团簇及其阴离子的几何形状。还使用优化的B3LYP和MP2结构在CCSD（T）级别进行了单点能量计算。用于Al和Sb原子的基础集分别为6-311 + G（2d）和LANL2DZdp ECP。进行谐波振动频率计算以确认固定点的性质。我们报告了命名簇的结构和光谱参数。我们还报告了团簇的相对能量，垂直电子脱离能，绝热电子脱离能和绝热电子亲和力。在CCSD（T）// MP2级别上最稳定的结构是D∞h线性结构（AlSb2）和C 2v V弯曲结构（AlSb 2 −），C 2v V弯曲结构（Al2Sb及其合金）阴离子），C 2v边缘封端的四面体（Al2Sb3及其阴离子），C 2v三角双锥体结构（Al3Sb2及其阴离子），C 4v方形锥体（AlSb4）和C 2v阴离子的基本结构，C 2v平面梯形结构（Al4Sb）和C 2v边缘封端的四面体（Al4Sb-）。以CCSD（T）// MP2水平计算的绝热电子亲和力为2.17 eV（AlSb2），2.17 eV（Al2Sb），2.38 eV（Al2Sb3），2.76 eV（Al3Sb2），2.21 eV（AlSb4）和2.03 eV（Al4Sb ）。对该研究的结果进行了分析，讨论并与类似的pic类杀虫剂簇进行了比较。

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