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Updated: Jan 13, 2026

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations

Published on: October 12, 2019

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在二维MXenes中对范德瓦尔斯相互作用的研究通过第一原则模拟

K M Rajashekhar Vaibhava1,2, Rajappan Vetrivel3, Vijay Singh4

  • 1Theoretical Sciences Division, Poornaprajna Institute of Scientific Research (PPISR), Bidalur post, Devanahalli, Bengaluru 562164, India. srik@ppisr.res.in.

Physical chemistry chemical physics : PCCP
|January 5, 2026
PubMed
概括

本研究使用DFT探索MXenes中的范德瓦尔斯相互作用,发现氧终端提供高刚性,终端为灵活的设备提供密集,硬的格子. 方法选择影响准确性,D3和XDM显示与实验最好的一致性.

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Van der Waals Interactions01:24

Van der Waals Interactions

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The ideal gas law is an approximation that works well at high temperatures and low pressures. The van der Waals equation of state (named after the Dutch physicist Johannes van der Waals, 1837−1923) improves it by considering two factors.
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