论文标题
在富勒烯状笼子中进行筛选和抗验：偶极子场扩增与离子纳米腔
Screening and antiscreening in fullerene-like cages:dipole-field amplification with ionic nanocages
论文作者
论文摘要
当小分子以有限的电子偶极矩（例如HF，LIF，NaCl和H $ _2 $ O）为特征的小分子被封装在不同的纳米级笼子中时，我们从第一原理筛选效果进行了研究。我们发现筛查效应至关重要地取决于笼子内分子内键的性质：在共价键碳纳米范围内筛选最大，而部分离子离子的筛选是最大的。有趣的是，在离子键纳米局的情况下，观察到抗验作用：由于封装分子的偶极力矩诱导的正和负离子的相对位移，这些笼子充当偶极子场放大器。我们的结果为调整纳米腔的偶极矩和在纳米级产生静电场的可能性开辟了道路。此外，我们可以预期观察到的筛选效果也可以转移到纳米管和2D材料上。
We investigate from first principles screening effects in endohedral complexes when small molecules, characterized by a finite electronic dipole moment, such as HF, LiF, NaCl, and H$_2$O, are encapsulated into different nanoscale cages. We find that screening effects crucially depend on the nature of the intramolecular bonds of the cage: screening is maximum in covalent-bond carbon nanocages, while it is reduced in partially-ionic ones. Interestingly, in the case of the ionic-bond nanocages, an antiscreening effect is observed: due to the relative displacement of positive and negative ions, induced by the dipole moment of the encapsulated molecule, these cages act as dipole-field amplifiers. Our results open the way to the possibility of tuning the dipole moment of nanocages and of generating electrostatic fields at the nanoscale without the aid of external potentials. Moreover, we can expect some transferability of the observed screening effects also to nanotubes and 2D materials.
