Supramolecular systems at liquid-solid interfaces: general discussion.
Supramolecular systems at liquid-solid interfaces: general discussion.
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液固界面的超分子系统：一般讨论。
DOI：
10.1039/c7fd90074k
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发表时间：
2017
影响因子：
3.4
通讯作者：
Amabilino D
中科院分区：
文献类型：
--
作者：
Amabilino D
Amar Flood回答说：正如论文（DOI: 10.1039/C7FD00104E）中所指出的，我们使用DFT对分子受体的结构进行了几何优化，并将其保持为。我们提取了原子的点部分电荷。电荷被用来计算靠近受体的溴离子的能量。原子的位置被用作分子的vdW半径的起源。拉斯米塔·拉瓦尔说：“昨天我们谈到了不要忽视混乱。今天，您已经证明了我们不应该忽略模糊STM图像。你认为科学家们使用SPM技术对美丽有序区域进行成像的自然焦点是否影响了我们对表面复杂分子行为的概述？
Amar Flood answered: As noted in the paper (DOI: 10.1039/C7FD00104E), we geometry optimized the structure of the molecular receptor using DFT and kept this as xed. We extracted point partial charges for the atoms. The charges were used to calculate the energy of the bromide ion in the proximity of the receptor. The locations of the atoms were used as the origins of the vdW radii of the molecule.Rasmita Raval said: Yesterday we talked about not ignoring disorder. Today, you have demonstrated that we shouldn’t ignore fuzzy STM images. Do you think that the natural focus of scientists using SPM techniques to image beautifully ordered regions is affecting our overview on complex molecule behavior at surfaces?