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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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第一原理 分子ベースの材料における介電反応の計算

Henry M Heitzer1, Tobin J Marks, Mark A Ratner

  • 1Department of Chemistry and the Materials Research Center, Northwestern University, 2145 Sheridan Road, Evanston, Illinois 60208, USA.

Journal of the American Chemical Society
|June 6, 2013
PubMed
まとめ

研究者は,分子介電反応を計算するための第一原理の方法を開発しました. この計算によるアプローチは,介電特性を正確に予測し,分子配置が材料の行動にどのように影響するか明らかにします.

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