Structural metastability of endohedral silicon fullerenes

被引：37

作者：

Willand, Alex ^{[1
]}

Gramzow, Matthias ^{[2
]}

Ghasemi, S. Alireza ^{[1
]}

Genovese, Luigi ^{[3
]}

Deutsch, Thierry ^{[4
]}

Reuter, Karsten ^{[2
,5
]}

Goedecker, Stefan ^{[1
]}

机构：

[1] Univ Basel, Dept Phys, CH-4056 Basel, Switzerland

[2] Max Planck Gesell, Fritz Haber Inst, D-14195 Berlin, Germany

[3] European Synchrotron Radiat Facil, F-38043 Grenoble, France

[4] CEA, INAC SP2M L Sim, F-38054 Grenoble, France

[5] Tech Univ Munich, Dept Chem, D-85747 Garching, Germany

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 20期

关键词：

SPACE GAUSSIAN PSEUDOPOTENTIALS; CLUSTERS; STABILITIES; CLATHRATE; SYSTEMS;

D O I：

10.1103/PhysRevB.81.201405

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Endohedrally doped Si(20) fullerenes appear as appealing building blocks for nanoscale materials. We investigate their structural stability with an unbiased and systematic global geometry optimization method within density-functional theory. For a wide range of metal-doping atoms, it was sufficient to explore the Born-Oppenheimer surface for only a moderate number of local minima to find structures that clearly differ from the initial endohedral cages but are considerably more favorable in terms of energy. Previously proposed structures are thus all metastable.

引用

页数：4

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