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Updated: Feb 19, 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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アームチェア単一壁の炭素ナノチューブにおける曲線誘発のハイブリッド化シフト:アビイニシオ研究

Neha Mishra1, M K Dwivedi2

  • 1Department of Physics, D.D.U. Gorakhpur University, Gorakhpur, 273009, India. nehamishra7109@gmail.com.

Journal of molecular modeling
|February 17, 2026
PubMed
まとめ

計算による研究は,炭素ナノチューブの半径が増加するにつれて,それらの原子構造がsp3からsp2のハイブリッド化に移行することを明らかにしています. この移行は,曲率の減少によって引き起こされ,高度な材料にとって極めて重要な結合の緩解の奇偶なパターンを示しています.

キーワード:
アームチェア SWCNTs炭素ナノチューブとはコンピューティング・マテリアルサイエンス曲線が曲げられている.ハートリー・フォックハイブリダイゼーション ハイブリダイゼーション

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