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IBS Center for Multidimensional Carbon Materials
Research of Theory of Carbon and Related Materials

To achieve a deep understanding on carbon and

related low dimensional materials for their synthesis and applications.

Carbon allotropies

The orbitals of a C atom, in a material, can be sp, sp2 or sp3 hybridized and therefore C materials may exist in various forms, carbon vapor, liquid carbon, amorphous carbon, various sp2 allotropies including fullerene, carbon nanotubes, graphene and graphite, diamond, etc. The studies of allotropies in molecular and crystalline forms were extensive, but those in irregular forms are far from well explored. So, some efforts of our group will be dedicated into the exploration of carbon vapor, liquid carbon and amorphous carbon and make a connection between them and those allotropies in regular form.

Methods and algorithms development

With the fast development of computer hardware and software, we are able to do calculations in larger and larger scale. While the high accurate potential energy surfaces (PESs) and cost-efficiency algorithms are two bottlenecks of large scale simulation and calculation in material science. So, shall dedicated some efforts into the development of new PESs of carbon and related systems and the algorithms that may leads to fast and reasonable computation results with less cost.

Theory of carbon nanotube and graphene growth

Carbon nanotubes and graphene are today’s two main research focuses of carbon material. Although the experimental studies on both are extensive, the theoretical understanding on the mechanism of their growth is still challenging. Based on our previous experience on this topic, we shall continue this study in the future until a complete picture on their formation mechanism is clearly seen and their experimental synthesis is no longer considered a challenge in academic society.

Theory of materials etching versus growth

The theory of crystal growth is well established although its application in nanoscale requires some modifications. In contrast, materials etching, although has been explored deeply experimentally, the theory on it is very rare in compare with the extensive studies of materials growth. We have noticed that, although the addition of an atom into a material and its removal can be considered two reversible processes, the kinetics of materials etching is very different from that of growth. So, we shall dedicate some efforts to explore the kinetics of materials etching in comparison with that of growth. 

The theory of 2D material’s growth

The synthesis of atomic 2D materials in high quality can be self-templated as the growth of 3D materials, and, therefore, the thermodynamics and kinetics of 2D materials growth must be highly substrate. So, based on our understanding of graphene chemical vapor deposition growth, we will also explore the basic science regarding the 2D materials growth.