A density functional study on equilibrium geometries, stabilities and electronic properties of Au5Li binary clusters
A density functional study on equilibrium geometries, stabilities and electronic properties of Au5Li binary clusters
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Au5Li二元团簇平衡几何结构、稳定性和电子性质的密度泛函研究
DOI：
10.1007/s13204-012-0092-x
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发表时间：
2012
影响因子：
--
通讯作者：
R. Deka
中科院分区：
文献类型：
--
作者：
Ajanta Deka;R. Deka
所有电子标量相对论计算均已在 BLYP/DNP 理论水平上研究同分异构 Au5Li 二元团簇的电子结构。这些团簇的性质与原始 Au6 团簇进行了比较。与纯 Au6 团簇一样，双金属 Au5Li 团簇的最小能量结构是三角形，锂原子位于中间位置。研究发现，Au6团簇中的金原子被锂原子取代会导致每个原子的结合能、HOMO-LUMO能隙和结构的化学硬度增加。因此，锂取代导致 Au6 团簇的稳定。此外，使用基于 DFT 的局部反应性描述符确定了最小能量三角形 Au5Li 和 Au6 团簇的各个位点对即将发生的亲电和亲核攻击的响应。研究发现，锂取代导致容易受到 CO 或 H2O 等亲核试剂攻击的位点数量增加。
All electron scalar relativistic calculations have been performed to investigate the electronic structures of isomeric Au5Li binary clusters at the BLYP/DNP level of theory. The properties of these clusters are compared with the pristine Au6clusters. As in case of the pure Au6cluster, the minimum energy structure of the bimetallic Au5Li cluster is triangular with the lithium atom at the mid position. It is found that substitution of a gold atom by a lithium atom in the Au6clusters leads to an increase in the binding energy per atom, the HOMO–LUMO gap and the chemical hardness of the structures. Thus, lithium substitution leads to stabilization of the Au6clusters. Further, the response of various sites of the minimum-energy triangular Au5Li and Au6clusters towards impending electrophilic and nucleophilic attacks has been determined using DFT-based local reactivity descriptors. It is found that lithium substitution leads to an increase in the number of sites prone to attack by nucleophiles like CO or H2O.