我组魏凯强在J. Phys. Chem. C上发表论文

题目：

Simple Semiempirical Method for the Location Determination of

HOMO and LUMO of Carbon Dots

作者：

Kaiqiang Wei, Fan Liao, Hui Huang, Mingwang Shao,* Haiping Lin,* Yang Liu,* and Zhenhui Kang*

单位：

Institute of Functional Nano and SoftMaterials (FUNSOM), Jiangsu Key Laboratory for CarbonBased Functional Materials and Devices, Soochow University,Suzhou 215123, China

摘要：

Carbon dots (C-Dots) have many unique properties, whichendow them with a promising platform from catalysis to biology applications.However, quantitative understanding of those properties of C-Dots is still atremendous challenge, and thus an urgent task is to develop a simpletheoretical prediction method to quantitatively determine the energy levels ofhighest occupied molecular orbital (HOMO) and lowest unoccupied

molecular orbital (LUMO) by a simple equation. Here, we determine the

energy levels of LUMO and HOMO of C-Dots using the tight-binding

method as well as the adjustment from the surface functional groups. A

quantitative linear relationship between HOMO and HOMO−LUMO gap ofC-Dots was obtained, which allows us to deeply understand the optical andphotoelectrochemical properties.

影响因子：

4.189

分区情况：

2区

链接：  

https://pubs.acs.org/doi/10.1021/acs.jpcc.1c00812