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首页> 美国政府科技报告 >Hueckel Model for Small Metal Clusters. 4. Orbital Properties and Cohesive Energies for Model Clusters of Up to Several Hundred Atoms.
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Hueckel Model for Small Metal Clusters. 4. Orbital Properties and Cohesive Energies for Model Clusters of Up to Several Hundred Atoms.

机译：Hueckel小金属团簇模型。 4.高达数百个原子的模型团簇的轨道特性和内聚能。

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We examine model cluster structures by applying the simple Hueckel method to spherically symmetric clusters whose atoms are constrained to occupy cubic (simply, body-centered or face-centered) and hcp lattice positions. The Hueckel orbitals are organized into energy shells, many of which remain well separated even at 500-600 atom cluster sizes. The classical droplet model provides a good fit to cluster atomization energies, which then correctly extrapolate to the bulk cohesive energy predicted by tight binding calculations. Energy level distributions for cubic lattice show that features characteristic of a tight binding solid become fully evident in clusters containing as few as 100 atoms. A particular example is the high density of states found for the Fermi level of bcc clusters, vestiges of which might suffice to confer on suitable materials an enhance electrical conductivity. (AW)

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