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25 October 2016 Configurations of nuclei in Au-catalyzed Si nanowire growth: a first-principles study
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The configurations of nuclei in Au catalyzed Si nanowire growth were investigated through an ab-initio thermodynamic-combined approach. We discussed the relation between the configurations and formation energies of the lateral walls of the nucleus in nanowire growth numerically by the classical nucleation theory. The nucleation model was parameterized by the formation energies of surfaces, interfaces and steps calculated in first-principles methods. The configurations of the nuclei were determined by the Wulff theorem. Moreover, we found configurations of the nuclei are different in two different Si-Au contact structures. This study provides an important basis to understand the step-flow process in nanowire growth.
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Luchi Yao, Xiaohao Zhou, and Xiaoshuang Chen "Configurations of nuclei in Au-catalyzed Si nanowire growth: a first-principles study", Proc. SPIE 9685, 8th International Symposium on Advanced Optical Manufacturing and Testing Technologies: Design, Manufacturing, and Testing of Micro- and Nano-Optical Devices and Systems; and Smart Structures and Materials, 968518 (25 October 2016);

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