Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hgn clusters.
Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hgn clusters.
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范德华团簇中空穴的离域化：稀有气体和小型 Hgn 团簇的电离势。
DOI：
10.1103/physrevb.48.8388
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发表时间：
1993
期刊：
影响因子：
--
通讯作者：
Bennemann
中科院分区：
文献类型：
--
作者：
García;Pastor;Bennemann
利用模型哈密顿量计算了范德华束缚团簇电离势Ip(n)的大小依赖性，其中包括电子跳变、vdW相互作用和电荷偶极子相互作用。中性和电离n原子团簇的电荷密度和偶极子密度分布是自一致的。在电离团簇中，部分局域化空穴周围的中性原子的极性能与空穴离域的倾向之间的竞争决定了Ip(n)的大小依赖关系。为了验证我们的理论，我们计算了n ~ 300的Ip（Xen）和Ip(Krn)，得到了与实验较好的定量吻合。该理论也适用于计算Ip（Hgn）。与实验比较表明，在Hg.， +簇中，n ~。20正电荷主要分布在位于团簇中心的三聚体内，该三聚体使n - 3周围的中性原子发生极化。
The size dependence of the ionization potential Ip(n) of van der Waals (vdW) bound clusters has been calculated by using a model Hamiltonian, which includes electron hopping, vdW interactions, and charge-dipole interactions. The charge-density and dipole-density distributions for both neutral and ionized n-atom clusters are determined self-consistently. The competition between the polar ization energy of the neutral atoms surrounding a partially localized hole and the tendency toward hole delocalization in the ionized clusters is found to dominate the size dependence of Ip(n). To test our theory, we calculate Ip(Xen ) and Ip(Krn ) for n ~ 300, Good quantitative agreement with experiment is obtained. The theory is also applied to calculate Ip(Hgn ) . Comparison with experi ments suggests that in Hg., + clusters with n ~. 20 the positive charge is mainly distributed within a trimer which is situated at the center of the cluster and which polarizes the n - 3 surrounding neutral atoms.