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Updated: Feb 17, 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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プリスティン,Al,PドーピングされたB12N12ナノケージの計算による研究,密度関数理論,時間依存密度関数理論,および減少密度グラデントを使用して,静電場の下でのBrCN吸収および検出のためのナノケージ

Rezvan Alvand1, Mahdi Rezaei-Sameti2, Reza Rajaie Khorasani1

  • 1Department of Chemistry, NT.C., Islamic Azad Uinversity, Tehran, 1651153511, Iran.

Chemphyschem : a European journal of chemical physics and physical chemistry
|February 15, 2026
PubMed
まとめ

アルミニウムドーピングされたB12N12ナノケージは,有毒なシアノゲンブロミド (BrCN) ガス検出の有望性を示しています. 計算分析により,強い吸収と好ましい熱力学が明らかになり,選択的なガスセンサーの開発の可能性を示しています.

キーワード:
AlとPの原子がドーピングされた.B12N12 ナノケージ ナノケージBrCN BrCN となっている.分子の原子は分子の中にある.密度関数理論は密度関数理論である.

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