Single-molecule Chemical Physics: It is the smallest building block of matter with chemical property. Since the intrinsic properties of individual molecules can not be explored in an ensemble of molecules where many properties are averaged and affected by local environment, one has to investigate the adsorption behavior and the nature of molecule-surface interaction from the physics and chemistry points of view by combining with theoretical simulations and experimental measurements. Based on density functional theory (DFT) calculations, we focus on determining the adsorption site and orientation, calculating the electronic and magnetic properties, and simulating the experimental STM image, STS spectroscopy and dI/dV mapping. Then we probe and manipulate the electronic, vibrational, or spin states of the adsorption systems as well as their chemical reactivity.

Molecular electronics: It is a branch of nanotechnology that uses single molecules as electronic components. Because single molecules constitute the smallest stable structures imaginable this miniaturization is the ultimate goal for shrinking electrical circuits. The molecules utilized have properties that resemble traditional electronic components such as a molecular transistor and rectifier. Our activities focus on exploring the charge and spin transport properties through functional single-molecule (i.e. fullerene, MPc, magnets) bridged between various electrodes (i. e. Au, CNT, graphene), explaining the experimental measurements, designing functional model devices (i.e. molecular switch, negative differential resistance, and spin-filter).

Computational functional materials: We focus on quantitative simulations and modeling of low-dimensional functional materials properties and novel phenomena, including the growth, mechanical, electronic, transport and dynamical properties of the materials based on density functional theory calculations. Then we aim to clarify the structure-property relationship and to explore basic rules for designing innovative functions. At the same time, we are also interested in interface simulation, which is a cutting-edge research at present, and pleased to discuss with experimentalists, intensively.