Structure of large gold clusters obtained by global optimization using the minima hopping method

Kuo Bao; Stefan Goedecker; Kenji Koga; Frederic Lancon; Alexey Neelov

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Structure of large gold clusters obtained by global optimization using the minima hopping method

机译：使用最小跳变方法通过全局优化获得的大型金团簇的结构

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The energetic ground state of gold clusters with up to 318 atoms consists of complex geometries that have only a limited resemblance to the perfect icosahedra, decahedra, and octahedra that are encountered for some magic numbers. The structure changes in most cases completely by the addition of a single atom. Other low-energy structures are so close in energy that their Boltzmann weight is not negligible at room temperature.

机译：具有多达318个原子的金簇的高能基态由复杂的几何结构组成，这些几何结构与某些魔术数字遇到的理想二十面体，十面体和八面体只有有限的相似之处。在大多数情况下，结构通过添加单个原子而完全改变。其他低能结构的能量是如此接近，以至于在室温下它们的玻尔兹曼重量不可忽略。

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《Physical review》 |2009年第4期|57-60|共4页
作者
Kuo Bao; Stefan Goedecker; Kenji Koga; Frederic Lancon; Alexey Neelov;
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State Key Laboratory of Superhard Materials, Jilin University, Changchun 130012, China Department of Physics, Universitiit Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland;

Department of Physics, Universitiit Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland;

National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba, Ibaraki 305-8565, Japan;

INAC, SP2M, Lahoratoire de Simulation Atomistique (L_Sim), CEA, F-38054 Grenoble, France;

Department of Physics, Universitiit Basel, Klingelbergstrasse 82, 4056 Basel, Switzerland;

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Structure of large gold clusters obtained by global optimization using the minima hopping method

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