Structure, stability, and electronic properties of niobium-germanium and tantalum-germanium clusters

被引：28
|
作者：
Siouani, C. [1 ,2 ]
Mahtout, S. [1 ]
Rabilloud, F. [3 ]
机构：
[1] Univ Bejaia, Fac Sci Exactes, Lab Phys Theor, Bejaia 06000, Algeria
[2] Univ Alger 1, Fac Sci, Dept Sci Matiere, Algiers 16000, Algeria
[3] Univ Claude Bernard Lyon 1, Univ Lyon, CNRS, Inst Lumiere Matiere, F-69622 Villeurbanne, France
来源：
JOURNAL OF MOLECULAR MODELING | 2019年 / 25卷 / 05期
关键词：
Clusters; Germanium clusters; Metal-doped germanium clusters; DFT; Ab initio calculations; DENSITY-FUNCTIONAL THEORY; MAGNETIC-PROPERTIES; GE-N; PHOTOELECTRON-SPECTROSCOPY; GROWTH-BEHAVIOR; GEOMETRIES; PATTERNS; N=1-5;
D O I：
10.1007/s00894-019-3988-5
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
The structural, electronic and magnetic properties of niobium- and tantalum-doped germanium clusters MGen (M = Nb, Ta and n = 1-19) were investigated by first principles calculations within the density functional theory (DFT) approach. Growth pattern behaviors, stabilities, and electronic properties are presented and discussed. Endohedral cage-like structures in which the metal atom is encapsulated are favored for n >= 10. The doping metal atom contributes largely to strengthening the stability of the germanium cage-like structures, with binding energy ordered as follows BE(Gen + 1) < BE (VGen) < BE(NbGen) < BE(TaGen). Our results highlight the relative high stability of NbGe15, TaGe15 and VGe14.
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页数：17
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