Theoretical study of geometry, stability and properties of Al and AlSi nanoclusters

被引：48

作者：

Arab A. ^{[1
]}

Habibzadeh M. ^{[1
]}

机构：

[1] Department of Chemistry, Semnan University, P.O. Box 35131-19111, Semnan

来源：

Journal of Nanostructure in Chemistry | 2016年 / 6卷 / 2期

关键词：

AlSi nanoclusters; Chemical hardness; DFT; Geometry; Stability;

D O I：

10.1007/s40097-015-0185-7

中图分类号：

学科分类号：

摘要：

Geometry, stability, and properties of Aln (n = 1–13) and AlnSim (n + m = 5–7) nanoclusters were investigated by density functional theory. We found that while geometry of some clusters change significantly by substituting of Al atom(s) with Si atom(s) the geometry of some others remain without significant variation. The relative stability of clusters was discussed on the basis of binding energy per atom, fragmentation energy, and second-order difference of cluster energies. Our results reveal that Al7 is the most stable cluster among pure clusters. For AlnSim clusters, it is observed that Al2Si3 (60 % Si), and Al4Si2 (33.33 % Si) are the most stable clusters. The reactivity of Aln and AlnSim nanoclusters was also investigated on the basis of chemical hardness. The most important feature of chemical hardness is its oscillating behavior as a function of atomic percentage of Si indicating that the reactivity of AlnSim clusters strongly depends on the composition of cluster. © 2016, The Author(s).

引用

页码：111 / 119

页数：8

共 36 条

[1]

Wen J.Q., Xia T., Zhou H., Wang J.F., A density functional theory study of small bimetallic PdnAl (n = 1–8) clusters, J. Phys. Chem. Solids, 75, pp. 528-534, (2014)

[2]

Rao B.K., Jena P., Evolution of the electronic structure and properties of neutral and charged aluminum clusters: a comprehensive analysis, J. Chem. Phys., 111, pp. 1890-1904, (1999)

[3]

Kung H.H., Kung M.C., Nanotechnology: applications and potentials for heterogeneous catalysis, Catal. Today, 97, pp. 219-224, (2004)

[4]

Liu Y., Hua Y., Jiang M., Jiang G., Chen J., Theoretical study of the geometries and dissociation energies of molecular water on neutral aluminum clusters Aln (n = 2–25), J. Chem. Phys., 136, pp. 084703-084709, (2012)

[5]

Villanueva M.S., Hernandez A.B., Anota E.C., Valdez S., Cuchill O.V., Electronic and structural properties of Ti9XO20 (X = Ti, C, Si, Ge, Sn and Pb) clusters: a DFT study, Phys. E, 65, pp. 120-124, (2015)

[6]

Arab A., Gobal F., Nahali N., Nahali M., Electronic and structural properties of neutral, anionic, and cationic RhxCu4−x(x = 0–4) small clusters: a DFT study, J. Clust. Sci., 24, pp. 273-287, (2013)

[7]

Guo L., Density functional study of structural and electronic properties of Al nAs (1 ≤ n ≤ 15) clusters, J. Alloy. Compd., 527, pp. 197-203, (2012)

[8]

Feng X.J., Luo Y.H., Structure and stability of Al-doped boron clusters by the density-functional theory, J. Phys. Chem. A, 111, pp. 2420-2425, (2007)

[9]

Zhang W., Han Y., Yao S., Sun H., Stability analysis and structural rules of titanium dioxide clusters (TiO2)n with n = 1–9, Mater. Chem. Phys., 130, pp. 196-202, (2011)

[10]

Ding W.F., Li B.X., A first-principles study of AlnSim−n clusters (m = 6, 9, 10

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