Abstract

Porous graphitic carbon nitrides g-C_xN_y (g-CN, g-C₂N and g-C₃N₄) were studied computationally using semi-empirical molecular orbital method to obtain insights into charge distribution in them. It is found that the charge distribution is inhomogeneous but has good symmetry in the symmetrical structure. And sheet boundary has significant effect on the charge distribution. All N atoms have negative charge due to electrons enrichment. The absolute charge value of the edge atoms is significantly larger than that of the internal atoms in g-CN and g-C₂N, which is opposite in g-C₃N₄. For the C atom, all C atoms show positive charge in g-CN. However, in g-C₂N, the double-bond and triple-bond C atoms at the boundary have different gain and loss electrons. The internal triple-bond C atoms show the same positive charge value.

Graphical abstract

中文翻译：

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多孔石墨氮化碳gC x N y纳米片中电荷分布的不均匀性

摘要

使用半经验分子轨道方法对多孔石墨碳氮化物gC _x N _y（g-CN，gC ₂ N和gC ₃ N ₄）进行了计算研究，以了解其中的电荷分布。发现电荷分布不均匀，但是在对称结构中具有良好的对称性。薄片边界对电荷分布有重要影响。由于电子富集，所有N原子均带有负电荷。边缘原子的绝对电荷值明显大于g-CN和gC ₂ N中内部原子的绝对电荷值，而在gC ₃ N _4中相反。对于C原子，所有C原子在g-CN中均显示正电荷。但是，在gC ₂ N中，边界处的双键和三键碳原子具有不同的增益和损耗电子。内部三键C原子显示相同的正电荷值。

图形概要