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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Probing the electronic structure and property of neutral and charged arsenic clusters (As_n~((+1,0,-1)), n ≤ 8) using Gaussian-3 theory
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Probing the electronic structure and property of neutral and charged arsenic clusters (As_n~((+1,0,-1)), n ≤ 8) using Gaussian-3 theory

机译：利用高斯3理论探索中性和带电砷簇（As_n〜（（+ 1,0，-1）），n≤8）的电子结构和性质

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摘要

The structures and energies of As_n (n = 2-8) neutrals, anions, and cations have been systematically investigated by means of the G3 schemes. The electron affinities, ionization potentials, binding energies, and several dissociation energies have been calculated and compared with limited experimental values. The results revealed that the potential surfaces of neutral As_n clusters are very shallow, and two types of structural patterns compete with each other for the ground-state structure of As_n with n ≥ 6. One type is derived from the benzvalene form of As_6, and another is derived from the trigonal prism of As_6. The previous photoelectron spectrum (taken from J. Chem. Phys. 1998, 109, 10727) for As _3 has been reassigned in light of the G3 results. The experimental electron affinities of As_3 were measured to be 1.81 eV, not 1.45 eV. We inferred from the conclusion of G3 and density functional theory that the experimental electron affinities of 1.7 and 3.51 eV for As_5 are unreliable. The reliable electron affinities were predicted to be 0.83 eV for As_2, 1.80 eV for As_3, 0.54 eV for As_4, 3.01 eV for As_5, 2.08 eV for As_6, 2.93 eV for As_7, and 2.02 eV for As_8. The G3 ionization potentials were calculated to be 9.87 eV for As_2, 7.33 eV for As_3, 8.65 eV for As _4, 6.68 eV for As_5, 7.97 eV for As_6, 6.58 eV for As_7, and 7.65 eV for As_8. The binding energies per atom were evaluated to be 1.99 eV for As_2, 2.01 eV for As _3, 2.61 eV for As_4, 2.39 eV for As_5, 2.51 eV for As_6, 2.55 eV for As_7, and 2.67 eV for As_8. These theoretical values of As_2, As_3, and As_4 are in excellent agreement with those of experimental results. Several dissociation energies were carried out to examine relative stabilities. This characterized the even-numbered clusters as more stable than the odd-numbered species.
机译：As_n（n = 2-8）中性，阴离子和阳离子的结构和能量已通过G3方案进行了系统研究。计算了电子亲和力，电离势，结合能和几种解离能，并与有限的实验值进行了比较。结果表明，中性As_n团簇的潜在表面非常浅，两种结构模式相互竞争，n_6的As_n基态结构为n_6。一种类型是从As_6的苯并戊烯形式衍生而来的;另一个是从As_6的三角棱镜得出的。鉴于G3结果，已经重新分配了As _3的先前的光电子能谱（取自J. Chem。Phys。1998，109，10727）。 As_3的实验电子亲和力测得为1.81 eV，而不是1.45 eV。我们从G3的结论和​​密度泛函理论推断，As_5的实验电子亲和力1.7和3.51 eV不可靠。可靠的电子亲和力预测为As_2为0.83 eV，As_3为1.80 eV，As_4为0.54 eV，As_5为3.01 eV，As_6为2.08 eV，As_7为2.93 eV和As_8为2.02 eV。计算出的G3电离势对于As_2为9.87eV，对于As_3为7.33eV，对于As_4为8.65eV，对于As_5为6.68eV，对于As_6为7.97eV，对于As_7为6.58eV，对于As_8为7.65eV。每个原子的结合能经评估为：As_2为1.99 eV，As _3为2.01 eV，As_4为2.61 eV，As_5为2.39 eV，As_6为2.51 eV，As_7为2.55 eV，As_8为2.67 eV。 As_2，As_3和As_4的这些理论值与实验结果非常吻合。进行了几种解离能检查相对稳定性。这表明偶数簇比奇数物种更稳定。

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