Ab Initio Study of the Structure and Polarizability of Sulfur Clusters, Sn (n = 2−12)
Ab Initio Study of the Structure and Polarizability of Sulfur Clusters, Sn (n = 2−12)
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硫团簇 Sn (n = 2−12) 结构和极化率的从头算研究
DOI：
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发表时间：
2001
期刊：
影响因子：
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通讯作者：
A. Alparone
中科院分区：
文献类型：
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作者：
S. M. and;A. Alparone
Sn团簇（n = 2−12）的结构和偶极子极化率已使用B3LYP近似中的密度泛函理论和传统的从头算Hartree−Fock（HF）以及单、双和微扰三重激发的耦合团簇（CCSD（T））方法进行了计算。结果表明，每个原子的结合能随着团簇尺寸的增大而增加，并在相对较小的 n 值下达到渐近极限。 B3LYP 和 CCSD(T) 数据在预测歧化反应 2Sn → Sn-1 + Sn+1 的能量方面具有极好的一致性，这表明 S2、S6 和 S8 特别稳定，与实验一致。 <α> 随着 n 的增加而增加，并且与分子体积线性相关。 〈α〉/n 随着 n 的增加而增加，并从下方达到每 n → ∞ 的渐近极限，这与小型半导体和金属团簇中发生的情况相反。没有发现 <α> 和硬度之间存在明确的相关性，而 <αn> - n<α1> 差值线性...
The structure and the dipole polarizabilities of Sn clusters (n = 2−12) have been calculated using density functional theory within the B3LYP approximation and conventional ab initio Hartree−Fock (HF) and coupled-cluster with single and double and perturbative triple excitations (CCSD(T)) methods. The results show that the binding energy per atom increases with the size of the cluster and reaches the asymptotic limit for a relatively small n value. There is an excellent agreement between B3LYP and CCSD(T) data in predicting the energy of the disproportionation reaction 2Sn → Sn-1 + Sn+1, which indicates that S2, S6, and S8 are especially stable, in agreement with the experiment. 〈α〉 increases with n and linearly correlates with the molecular volume. 〈α〉/n increases with n and reaches the asymptotic limit per n → ∞ from below, contrary to what happens in small semiconductor and metallic clusters. A well-defined correlation between 〈α〉 and hardness is not found, while the 〈αn〉 − n〈α1〉 difference value linea...