当前位置: X-MOL 学术J. Nanopart. Res. › 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.)
Structure and optical properties of (CuAg) n ( n = 1–6) nanoalloy clusters within density functional theory framework
Journal of Nanoparticle Research ( IF 2.1 ) Pub Date : 2020-09-11 , DOI: 10.1007/s11051-020-05016-0
Prabhat Ranjan , Tanmoy Chakraborty

We have studied the structure and optical properties of bimetallic (CuAg)n (n = 1–6) nanoalloy clusters by using density functional theory (DFT) method. The computed data shows that HOMO-LUMO energy gaps of the clusters are in the range of 1.444–3.066 eV. The most stable cluster (CuAg)3 with symmetry group C1 and singlet spin multiplicity has an energy gap 3.066 eV, whereas the cluster (CuAg)6 with symmetry group C2 and singlet spin multiplicity shows the least energy gap (1.444 eV). Our study reveals an interesting correlation between energy gap, optical electronegativity, and refractive index. Computed data exhibits that clusters, in which Ag atoms are placed on the edge position and have less number of Ag–Ag bonds, display a large frequency range and the maximum intensity of IR and Raman spectra.



中文翻译:

在密度泛函理论框架内的(CuAg)n(n = 1–6)纳米合金簇的结构和光学性质

我们 使用密度泛函理论(DFT)方法研究了双金属(CuAg)nn = 1–6)纳米合金簇的结构和光学性质。计算数据表明,簇的HOMO-LUMO能隙在1.444–3.066 eV的范围内。具有对称组C 1和单重态自旋多重性的最稳定簇(CuAg)3的能隙为3.066 eV,而具有对称组C 2的簇(CuAg)6的能隙为3.066 eV。单重态自旋多重性显示出最小的能隙(1.444 eV)。我们的研究揭示了能隙,光学电负性和折射率之间的有趣关系。计算数据表明,其中银原子位于边缘位置且具有较少的Ag-Ag键数目的簇显示较大的频率范围,并具有IR和拉曼光谱的最大强度。

更新日期:2020-09-11
down
wechat
bug