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首页> 外文期刊>RSC Advances >A DFT study on an alkali atom doped decahedral silver nanocluster for potential application in opto-electronics and catalysis
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A DFT study on an alkali atom doped decahedral silver nanocluster for potential application in opto-electronics and catalysis

机译：碱性原子掺杂甲基二烯烃纳米光泽潜在应用的DFT研究，催化和催化

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摘要

A systematic study of the structural, electronic and optical properties of the decahedral bimetallic Ag12X cluster is presented in the framework of density functional theory (DFT), where one atom of an alkali metal (X = Li, Na, K, Rb, Cs, Fr) is added, replacing a Ag atom in the decahedral Ag-13 cluster in core (c-doped), vertex (v-doped) and surface (s-doped) positions. Geometrical optimization of the clusters indicated that Li and Na doped clusters exhibited the highest stability. The binding energy (BE), vertical ionization potential (VIP), vertical electron affinity (VEA) and HOMO-LUMO gaps were calculated to compare the electronic stability and chemical inertness of the doped clusters. In addition, the VIP and VEA values of the doped clusters revealed that the doped clusters exhibited more electronic and chemical reactivity than the undoped Ag-13. Through optical spectra analysis, it is revealed that Ag12Na and Ag12Li clusters exhibited higher oscillation strength, whilst the s-doped Ag12Li exhibited 3 times higher oscillation strength with respect to undoped Ag-13. In addition, a partial density of states (PDOS) calculation indicated that the red or blue shifting of the d-electrons are potentially responsible for this red and blue shifting of the optical peaks of the doped Ag12X clusters. Finally, these Ag12X clusters have promising electronic and optical properties; in particular, the Ag12Li dimer is a highly stable cluster with excellent optical absorption spectra. Thus, a neutral Ag12Li cluster might find good application in opto-electronics and its anion might be highly reactive and thus, can be a very good potential candidate for catalysis.
机译：对甲基二维金属AG12X簇的结构，电子和光学性质的系统研究呈现在密度函数理论（DFT）的框架中，其中碱金属的一个原子（x = li，Na，K，Rb，Cs，添加FR），在核心（C掺杂），顶点（V掺杂）和表面（S掺杂）位置替换DecaheDral Ag-13簇中的Ag原子。簇的几何优化表明，Li和Na掺杂簇表现出最高的稳定性。计算结合能量（BE），垂直电离电位（VIP），垂直电子亲和力（VEA）和同源LUMO间隙以比较掺杂簇的电子稳定性和化学惰性。另外，掺杂簇的VIP和VEA值显示掺杂的簇表现出比未掺杂的AG-13更具电子和化学反应性。通过光谱分析，揭示Ag12NA和Ag12Li簇表现出更高的振荡强度，而S掺杂的Ag12Li相对于未掺杂的Ag-13表现出3倍较高的振荡强度。另外，状态的局部密度（PDOS）计算表明，D形的红色或蓝色移位可能对掺杂的Ag12x簇的光学峰的这种红色和蓝色移位可能负责。最后，这些AG12X集群具有有前途的电子和光学性质;特别地，Ag12LI二聚体是具有优异光学吸收光谱的高度稳定的簇。因此，中性AG12LI簇可能在光电电子器件中找到良好的应用，并且其阴离子可能具有高度反应性，因此可以是催化的非常好的潜在候选者。

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  • 来源
    《RSC Advances》 |2015年第10期|共8页
  • 作者

    Debnath Shaikat; Said Suhana Mohd; Roslan Muhammad Faris; Sabri Mohd Faizul Mohd; Long Bui Duc;

  • 作者单位

    Univ Malaya Fac Engn Dept Elect Engn Kuala Lumpur 50603 Malaysia;

    Univ Malaya Fac Engn Dept Elect Engn Kuala Lumpur 50603 Malaysia;

    Univ Malaya Fac Engn Dept Elect Engn Kuala Lumpur 50603 Malaysia;

    Univ Malaya Dept Mech Engn Fac Engn Kuala Lumpur 50603 Malaysia;

    Univ Malaya Dept Mech Engn Fac Engn Kuala Lumpur 50603 Malaysia;

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  • 正文语种 eng
  • 中图分类 化学;
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