나노 크기의 무기 물질에 관한 전산소재과학 연구

Abstract

Since the development of quantum chemistry has allowed us to calculate the energy of an one-electron element only by calculating the wave function, we can now predict the energy and properties of a molecule with many electrons. There are still weaknesses for a large number of electrons, but computational studies are becoming more and more widespread beyond the framework of physics and chemistry. The reason is that the computational research is becoming more active with high trend, and the active collaboration with experiment is being done because of the weakness mentioned above. Obviously, for a system with a very large number of elements, it is necessary to use a classical mechanics method that solves the equations of motion instead of calculating the wave function. However, as the system becomes smaller in size, Strengths will appear. Thanks to the constantly evolving equipment that enables experiments and observations at the atomic level, computational research has become a means of reaching for certain purposes, not predictions of the microscopic world that we could not see anymore. In particular, this paper will introduce research on organic and inorganic materials with nanoscale dimensions. Materials to be introduced in the future will have different properties depending on their size. Small, from a few angstroms up to a few nanometers in size, will have unpredictable consequences, depending on the nature of the structure, as well as its size. First, MoS2, which will be introduced in this paper, discusses the electronic structure that changes according to its thickness, how to adjust its thickness and how to control its thickness. Second, TBD, which is the metal-free catalyst. The toxic gas, carbon monoxide, was captured and converted to acetic acid through carbonylation reaction. The catalyst used was designed and reactivity was simulated.