当前位置: X-MOL 学术J. Comput. Chem. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Insights into geometries, stabilities, electronic structures, reactivity descriptors, and magnetic properties of bimetallic Ni m Cu n-m (m  = 1, 2; n  = 3-13) clusters: Comparison with pure copper clusters
Journal of Computational Chemistry ( IF 3 ) Pub Date : 2018-05-25 , DOI: 10.1002/jcc.25361
Raman K. Singh 1, 2 , Takeshi Iwasa 1, 3 , Tetsuya Taketsugu 1, 3
Affiliation  

A long‐range corrected density functional theory (LC‐DFT) was applied to study the geometric structures, relative stabilities, electronic structures, reactivity descriptors and magnetic properties of the bimetallic NiCun–1 and Ni2Cun–2 (n = 3–13) clusters, obtained by doping one or two Ni atoms to the lowest energy structures of Cun, followed by geometry optimizations. The optimized geometries revealed that the lowest energy structures of the NiCun–1 and Ni2Cun–2 clusters favor the Ni atom(s) situated at the most highly coordinated position of the host copper clusters. The averaged binding energy, the fragmentation energies and the second‐order energy differences signified that the Ni doped clusters can continue to gain an energy during the growth process. The electronic structures revealed that the highest occupied molecular orbital and the lowest unoccupied molecular orbital energies of the LC‐DFT are reliable and can be used to predict the vertical ionization potential and the vertical electron affinity of the systems. The reactivity descriptors such as the chemical potential, chemical hardness and electrophilic power, and the reactivity principle such as the minimum polarizability principle are operative for characterizing and rationalizing the electronic structures of these clusters. Moreover, doping of Ni atoms into the copper clusters carry most of the total spin magnetic moment. © 2018 Wiley Periodicals, Inc.

中文翻译:

深入了解双金属 Ni m Cu nm (m = 1, 2; n = 3-13) 簇的几何形状、稳定性、电子结构、反应性描述符和磁性:与纯铜簇的比较

应用长程校正密度泛函理论 (LC-DFT) 研究双金属 NiCun-1 和 Ni2Cun-2 (n = 3-13) 簇的几何结构、相对稳定性、电子结构、反应性描述符和磁性,通过将一个或两个 Ni 原子掺杂到 Cun 的最低能量结构中获得,然后进行几何优化。优化的几何结构表明,NiCun-1 和 Ni2Cun-2 团簇的最低能量结构有利于位于主体铜团簇最高配位位置的 Ni 原子。平均结合能、碎裂能和二阶能量差异表明 Ni 掺杂簇在生长过程中可以继续获得能量。电子结构表明,LC-DFT 的最高占据分子轨道和最低未占据分子轨道能量是可靠的,可用于预测系统的垂直电离势和垂直电子亲和力。化学势、化学硬度和亲电功率等反应性描述符,以及最小极化率等反应性原理可用于表征和合理化这些簇的电子结构。此外,将 Ni 原子掺杂到铜簇中会携带大部分总自旋磁矩。© 2018 Wiley Periodicals, Inc. 化学势、化学硬度和亲电功率等反应性描述符,以及最小极化率等反应性原理可用于表征和合理化这些簇的电子结构。此外,将 Ni 原子掺杂到铜簇中会携带大部分总自旋磁矩。© 2018 Wiley Periodicals, Inc. 化学势、化学硬度和亲电功率等反应性描述符,以及最小极化率等反应性原理可用于表征和合理化这些簇的电子结构。此外,将 Ni 原子掺杂到铜簇中会携带大部分总自旋磁矩。© 2018 Wiley Periodicals, Inc.
更新日期:2018-05-25
down
wechat
bug