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Updated: Sep 13, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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电子极化显式建模揭示了在六角化接口的离子吸附的水介导选

Shuang Luo1, Rahul Prasanna Misra1, Alan Sam1

  • 1Department of Chemical Engineering, Massachusetts Institute of Technology,Cambridge, Massachusetts 02139, United States.

ACS nano
|July 25, 2025
PubMed
概括

六角化 (hBN) /水接口的准确建模需要明确模拟电子极化. 这项研究表明,多体极化效应对于理解2D材料界面上的离子吸附至关重要.

关键词:
电子两极化电子两极化接口 接口 接口 接口离子 离子 是一种离子.分子动力学模拟,分子动力学模拟分子建模分子建模两个维的材料是二维材料.

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