Atomic clusters with addressable complexity.
Atomic clusters with addressable complexity.
复制标题
具有可寻址复杂性的原子簇。
作者：
D. Wales
基于一个或多个参考结构，介绍了一种构造可寻址原子簇的一般公式。通过修改给定原子间势中的阱深度，以有利于参考文献中定义的最近邻相互作用，可以使势能景观偏向于使特定的置换异构体成为全局最小值。偏差的大小系统地改变了由此产生的势能景观，提供了一个框架来产生集群，这些集群应该有效地自组织成目标结构。这些功能说明了小系统，所有相关的本地最小值和过渡态可以识别，并为较大的集群景观的低能量区域。对于一个55粒子的团簇，可以从原始势能的过渡态设计一个目标结构，并将该结构保留在一个双重可寻址的景观中。基于局部最小值的不连通图与较低的最小值没有直接联系，这为可视化大型数据库提供了一种有用的方法。这些极小值对应于单调序列的端点，它们总是在势能方面下坡前进，我们将它们确定为一类双极小。通过在具有相同地址的粒子之间添加排斥项来处理靶簇的多个拷贝，以在聚集时保持可区分的靶。通过调整该项的大小，可以创建对应于各种结构（包括环和链）的目标簇的组件。
A general formulation for constructing addressable atomic clusters is introduced, based on one or more reference structures. By modifying the well depths in a given interatomic potential in favour of nearest-neighbour interactions that are defined in the reference(s), the potential energy landscape can be biased to make a particular permutational isomer the global minimum. The magnitude of the bias changes the resulting potential energy landscape systematically, providing a framework to produce clusters that should self-organise efficiently into the target structure. These features are illustrated for small systems, where all the relevant local minima and transition states can be identified, and for the low-energy regions of the landscape for larger clusters. For a 55-particle cluster, it is possible to design a target structure from a transition state of the original potential and to retain this structure in a doubly addressable landscape. Disconnectivity graphs based on local minima that have no direct connections to a lower minimum provide a helpful way to visualise the larger databases. These minima correspond to the termini of monotonic sequences, which always proceed downhill in terms of potential energy, and we identify them as a class of biminimum. Multiple copies of the target cluster are treated by adding a repulsive term between particles with the same address to maintain distinguishable targets upon aggregation. By tuning the magnitude of this term, it is possible to create assemblies of the target cluster corresponding to a variety of structures, including rings and chains.
影响因子：
5.6
作者：
Whitford, Paul C.;Miyashita, Osamu;Onuchic, Jose N.
通讯作者：
Onuchic, Jose N.
丙氨酸二肽的扩展谐波叠加方法和动力学的自由能表面
影响因子：
2.8
作者：
Strodel B
通讯作者：
Strodel B