Cluster size effect on the electric polarizability and hyperpolarizability in small antimony clusters Sb-n, n=1, 2 and 4

Maroulis G

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Cluster size effect on the electric polarizability and hyperpolarizability in small antimony clusters Sb-n, n=1, 2 and 4

机译：团簇大小对小锑团簇Sb-n，n = 1、2和4的电极化率和超极化率的影响

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We have obtained static polarizabilities and hyperpolarizabilities for small antimony clusters Sb-n, n = 1, 2 and 4, relying on high-level conventional ab initio and density-functional theory calculations with purpose-oriented basis sets. Our best values for the mean dipole polarizability and second dipole hyperpolarizability are (alpha) over bar /e(2) a(0)(2) E-h(-1) = 42.55(Sb), 93.67 (Sb-2) and 206.09 (Sb-4) and 10(-3)(gamma) over tilde /e(4)a(0)(4)E(h)(-3) = 11.4(Sb), 35.0 (Sb-2) and 120.5 (Sb-4). Our results show that, for both properties, the mean value per-atom increases with cluster size. (c) 2007 Elsevier B.V. All rights reserved.

机译：我们依靠高级常规的从头算和密度函数理论计算，并以目标为基础，获得了小的锑簇Sb-n，n = 1、2和4的静态极化率和超极化率。我们的平均偶极极化率和第二偶极超极化率的最佳值是bar / e（2）a（0）（2）Eh（-1）= 42.55（Sb），93.67（Sb-2）和206.09（波浪号/ e（4）a（0）（4）E（h）（-3）上的Sb-4）和10（-3）（γ）= 11.4（Sb），35.0（Sb-2）和120.5（ SB-4）。我们的结果表明，对于这两个属性，每个原子的平均值随簇大小的增加而增加。（c）2007 Elsevier B.V.保留所有权利。

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《Chemical Physics Letters》 |2007年第3期|共4页
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Maroulis G;
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正文语种 eng
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DENSITY-FUNCTIONAL THEORY; DIPOLE POLARIZABILITY; AB-INITIO; BASIS-SET; QUADRUPOLE POLARIZABILITY; PERTURBATION-THEORY; MULTIPOLE MOMENTS; SILICON CLUSTERS; COUPLED-CLUSTER; (HYPER)POLARIZABILITY;

机译：密度泛函理论;双极极化率;AB-INITIIO;基点设置;四极极化率;扰动理论;多极矩;硅团簇;耦合簇;（超）极化率;

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Cluster size effect on the electric polarizability and hyperpolarizability in small antimony clusters Sb-n, n=1, 2 and 4

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