https://doi.org/10.1140/epjd/e2020-10389-7
Regular Article
Inhomogeneities of charge distribution in porous graphitic carbon nitride g-CxNy nanosheets
1
School of Materials Science and Engineering, Lanzhou University of Technology, State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals, Lanzhou 730050, P.R. China
2
Department of Mechanical and Electrical Engineering, Lanzhou Institute of Technology, Lanzhou 730050, P.R. China
3
College of Civil Engineering and Mechanics, Lanzhou University, Lanzhou 730000, P.R. China
a e-mail: tfl@lut.edu.cn
Received:
15
July
2020
Received in final form:
18
September
2020
Accepted:
25
September
2020
Published online:
1
December
2020
Porous graphitic carbon nitrides g-CxNy (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.
Key words: Clusters and Nanostructures
© EDP Sciences / Società Italiana di Fisica / Springer-Verlag GmbH Germany, part of Springer Nature, 2020