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Updated: Jul 8, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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使用图形卷积网络预测化富勒烯的结合能和电子性质

Linwei Sai1, Li Fu2, Jijun Zhao2

  • 1Department of Mathematics, Hohai University, Changzhou 213200, China.

Journal of chemical information and modeling
|December 20, 2023
PubMed
概括

研究人员开发了一个图形卷积网络 (GCN) 来预测化集群结构和能量. 这种计算方法准确地模拟了能量和电子属性,减少了对广泛密度函数理论 (DFT) 计算的需求.

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