p原子在硅烯上取代和吸附的量子力学研究

Mathematical modeling in materials science of electronic component Pub Date : 2022-10-22 DOI:10.29003/m3095.mmmsec-2022/143-146

A. Prokhorenko, A. Gnidenko, A. Chibisov, M. Chibisova

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引用次数: 0

摘要

利用量子力学计算，确定了硅烯表面吸附磷原子的结合能。揭示了磷原子在硅烯表面最有利的相互排列。研究了磷原子的电荷和局部磁矩随特定构型的变化。

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QUANTUM-MECHANICAL STUDY OF THE SUBSTITUTION AND ADSORPTION OF P ATOMS ON SILICENE

Using quantum mechanical calculations, the binding energies of silicene with phosphorus atoms adsorbed on its surface was determined. The most favorable mutual arrangement of phosphorus atoms on the surface of silicene has been revealed. The change in the charge and local magnetic moment on phosphorus atoms depending on the specified configurations has been studied.

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Mathematical modeling in materials science of electronic component

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