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Thiolate-protected golden fullerenes. A 32-ve core involving a hollow Au32 cage

机译：硫醇保护的金色富勒烯。一个32 ve核心，涉及一个空心Au32笼

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We have computationally investigated the possible formation of large hollow gold nanostructures based on a Au _(32) core covered with a thiolate layer using relativistic density functional theory calculations. We have found that [Au _(32) @Au _(12) (SR) _(18) ] ~(6?) is a plausible candidate that retains the structural, electronic and spherical aromatic properties of the Au _(32) cage of its parent bare Au _(32) golden fullerene. The study shows that the low-energy part of the optical spectrum can serve as a guide to identify such hollow gold structures among other small-sized gold nanoclusters with similar nuclearities. The low-lying excited states are dominated by 1f → 1g transitions, which significantly distinguish hollow clusters from other nanoclusters, like the prominent [Au _(25) (SR) _(18) ] ~(?) cluster, whose low-lying excitations are dominated by 1p → 1d transitions. The gold nanoclusters studied here can serve as model compounds for assessing the metallic core size effects on the absorption energies and the influence of the surface structure of the gold core on the cluster properties. The present study suggests that it is also plausible that even larger hollow structures derived from Au _(42) , Au _(72) , and Au _(92) golden fullerenes can exist.
机译：我们已经计算地研究了使用相对论密度官能理论计算用硫醇盐层覆盖的Au _（32）芯的大型空心金纳米结构的可能形成。我们发现[AU _（32）@AU _（12）（SR）_（18）]〜（6？）是一种可粘性候选者，其保留Au _（32）的结构，电子和球形芳香性能父母的笼子裸α（32）金富勒烯。该研究表明光谱的低能量部分可以用作识别具有类似核的其他小型金纳米纳米能器中的这种中空金结构的引导件。低洼的激发态由1F→1G过渡的主导，这显着区分了来自其他纳米单元的空心簇，如突出的[Au _（25）（SR）_（18）簇），其低洼激励是由1P→1D转换的主导。这里研究的金纳米能器可以作为模型化合物，用于评估金属芯尺寸对吸收能量的影响以及金芯的表面结构对簇性质的影响。本研究表明，也可以存在甚至较大的空心结构，衍生自Au _（42），Au _（72）和Au _（92）金属富勒烯。

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