Area per ligand as a function of nanoparticle radius: a theoretical and computer simulation approach.
Area per ligand as a function of nanoparticle radius: a theoretical and computer simulation approach.
复制标题
DOI：
10.1021/la8032918
复制
发表时间：
2009-02-03
期刊：
影响因子：
--
通讯作者：
Nielsen SO
中科院分区：
文献类型：
--
作者：
Kalescky RJ;Shinoda W;Moore PB;Nielsen SO
无机纳米颗粒（NPs）显示出独特的尺寸依赖性，并在许多不同的领域，如医药和半导体工业的应用。为了利用这些特性，必须控制NPs的组织，以促进结晶或防止团聚。这种控制通常通过使用共价结合的两亲性配体来实现。虽然NPs本身的性质已经被很好地表征，但对有机配体涂层的了解却少得多。在这里，我们提出了一种理论和计算机模拟方法来计算每个配体分子所占据的表面积作为NP半径和配体亲水性与亲脂性平衡的函数。我们采用了一种自一致的方法，该方法考虑了NP/配体/溶剂体系的全部自由能，该体系在本研究中由疏水性NP、烷基聚氧乙烯配体和水组成。我们发现与平面相比，NPs上的配体覆盖率更高，与一些实验报告一致。我们的方法从根本上不同于文献中现有的计算方法，并为溶剂或界面中胶体NPs的组织研究奠定了基础。
Inorganic nanoparticles (NPs) display unique size-dependent properties and have applications in many different areas such as medicine and the semiconductor industry. In order to take advantage of these properties, the organization of the NPs must be controlled, either to promote crystallization or to prevent agglomeration. This control is typically acheived by using covalently bound amphiphilic ligands. While the properties of the NPs themselves have been well-characterized, much less is known about the organic ligand coating. Here we present a theoretical and computer simulation approach to compute the surface area occupied per ligand molecule as a function of the NP radius and of the ligand hydrophilic to lipophilic balance. We employ a self-consistent method which takes into account the full free energy of the NP/ligand/solvent system, which for this study is composed of a hydrophobic NP, alkyl poly(oxyethylene) ligands, and water. We find an order of magnitude higher ligand coverage on NPs compared to flat surfaces, in agreement with some experimental reports. Our approach is fundamentally different from existing computational methods in the literature and builds a foundation for studies of the organization of colloidal NPs in solvents or at interfaces.
登录
查看更多内容
影响因子：
3
作者：
Shinoda, W;Mikami, M
通讯作者：
Mikami, M
影响因子：
56.9
作者：
Kalsin, AM;Fialkowski, M;Grzybowski, BA
通讯作者：
Grzybowski, BA
影响因子：
--
作者：
Hamaker, HC
通讯作者：
Hamaker, HC
影响因子：
1.8
作者：
Pradeep, T;Sandhyarani, N
通讯作者：
Sandhyarani, N
影响因子：
56.9
作者：
Dubertret, B;Skourides, P;Libchaber, A
通讯作者：
Libchaber, A