Questioning the existence of a unique ground-state structure for Si clusters

Waldemar Hellmann; R. G. Hennig; Stefan Goedecker; C. J. Umrigar; Bernard Delley; T. Lenosky

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Questioning the existence of a unique ground-state structure for Si clusters

机译：质疑硅团簇存在独特的基态结构

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Density functional and quantum Monte Carlo calculations challenge the existence of a unique ground-state structure for certain Si clusters. For Si clusters with more than a dozen atoms the lowest ten isomers are close in energy and for some clusters entropic effects change the energetic ordering of the configurations. Isotope pure configurations with rotational symmetry and symmetric configurations containing one additional isotope are disfavored by these effects. Comparisons with experiment are thus difficult since a mixture of configurations is to be expected at thermal equilibrium.

机译：密度泛函和量子蒙特卡洛计算法对某些Si团簇的独特基态结构的存在提出了挑战。对于具有十多个原子的Si团簇，最低的十个异构体在能量上接近，而对于某些簇，熵效应会改变构型的能量顺序。这些效应不利于具有旋转对称性的同位素纯构型和包含一种其他同位素的对称构型。因此，与实验的比较是困难的，因为在热平衡时期望混合结构。

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《Physical review. B, Condensed Matter And Materials Physics》 |2007年第8期|p.085411.1-085411.5|共5页
作者
Waldemar Hellmann; R. G. Hennig; Stefan Goedecker; C. J. Umrigar; Bernard Delley; T. Lenosky;
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作者单位

Institut fuer Physik, Universitaet Basel, CH-4056 Basel, Switzerland;

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正文语种 eng
中图分类固体物理学;
关键词
elemental semiconductors; density functional theory; local density approximation; gradient and other corrections; monte carlo methods;

机译：元素半导体密度泛函理论局部密度近似;梯度和其他校正;蒙特卡罗方法;

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Questioning the existence of a unique ground-state structure for Si clusters

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