Mapping the potential energy landscapes of selenium clusters

John C. Mauro; Roger J. Loucks; Jitendra Balakrishnan; Arun K. Varshneya

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Mapping the potential energy landscapes of selenium clusters

机译：绘制硒簇的势能图

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We describe the potential energy landscapes of Se3–Se8 clusters using disconnectivity graphs. Inherent structures include both chain and ring configurations, with rings dominating in the larger clusters. Transition points are located using an eigenvector-following technique, which is of general applicability in mapping multi-dimensional energy landscapes.

机译：我们使用不连续性图描述了Se3–Se8团簇的势能态势。固有结构包括链和环构型，其中环在较大的簇中占主导地位。过渡点使用特征向量跟踪技术进行定位，该技术通常适用于绘制多维能量分布图。

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《Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites》 |2007年第15期|共6页
作者
John C. Mauro; Roger J. Loucks; Jitendra Balakrishnan; Arun K. Varshneya;
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正文语种 eng
中图分类晶体学;
关键词
Modeling and simulation; Ab initio; Nanoclusters; Structure;

机译：建模与仿真;从头开始;纳米团簇;结构;

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1. Mapping the potential energy landscapes of selenium clusters [J] . John C. Mauro, Roger J. Loucks, Jitendra Balakrishnan, Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites . 2007,第13a15期

机译：绘制硒簇的势能图
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Mapping the potential energy landscapes of selenium clusters

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