Electronic-Structure Simulation Study on Molecular Structure andProperties of Graphitic Carbon Nitride

世纪人们合成了以碳和氮为主要成分的石墨氮化碳（g-CN），但对这种化合物的研究却很少。进入21世纪以来，人们发现g-CN是一种无金属催化剂，通过元素掺杂可以实现光电导。这些观察结果表明，g-CN具有潜在的电子材料。本论文对g-CN的电子结构进行了计算机模拟研究，旨在揭示g-CN的分子结构及其有趣的反应活性和电子性质。

Graphitic carbon nitride (g-CN) mainly made of carbon and nitrogen was synthesized inthe 19-th century , but little is know about this compound. Since the beginning of the 21stcentury , it has been revealed that g-CN works as a metal-free catalyst and showsphotoconductivity by element doping. These observations suggest that g-CN has a potentialas an electronic material. In this work, we carried out computer simulation studies onelectronic structures of g-CN in order to reveal molecular structure of g-CN and itsinteresting reactivity and electronic properties.