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首页> 外文期刊>The European physical journal, D. Atomic, molecular, and optical physics >First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, Al_x Sb_y (x + y = 3, 5), clusters
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First principles gas phase study of the structures, energetics and spectroscopic parameters of aluminium antimonide, Al_x Sb_y (x + y = 3, 5), clusters

机译：第一原理气相研究铝锑化物Al_x Sb_y（x + y = 3，5）团簇的结构，能级和光谱参数

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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 (AlSb _2) and the C_(2v) V-bent structure (AlSb_2 ~-), the C_(2v) V-bent structure (Al_2Sb and its anion), the C_(2v) edge-capped tetrahedron (Al_2Sb_3 and its anion), the C_(2v) trigonal bipyramidal structure (Al _3Sb_2 and its anion), the C_(4v) square pyramidal (AlSb_4) and a C_(2v) ground structure for its anion, the C_(2v) planar trapezoidal structure (Al_4Sb) and the C _(2v) edge-capped tetrahedron (Al_4Sb~-). The adiabatic electron affinities calculated at the CCSD(T)//MP2 level are 2.17 eV (AlSb_2), 2.17 eV (Al_2Sb), 2.38 eV (Al_2Sb _3), 2.76 eV (Al_3Sb_2), 2.21 eV (AlSb _4) and 2.03 eV (Al_4Sb). 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结构执行了CCSD（T）级的单点能量计算。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（AlSb _2）和C_（2v）V弯曲结构（AlSb_2〜-），C_（2v）V -弯曲结构（Al_2Sb及其阴离子），C_（2v）边缘封端的四面体（Al_2Sb_3及其阴离子），C_（2v）三角双锥体结构（Al _3Sb_2及其阴离子），C_（4v）方形锥体（ AlSb_4）及其阴离子的C_（2v）地面结构，C_（2v）平面梯形结构（Al_4Sb）和C _（2v）边缘加帽的四面体（Al_4Sb〜-）。在CCSD（T）// MP2级别计算的绝热电子亲和力为2.17 eV（AlSb_2），2.17 eV（Al_2Sb），2.38 eV（Al_2Sb _3），2.76 eV（Al_3Sb_2），2.21 eV（AlSb _4）和2.03 eV （Al_4Sb）。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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