[SY-O2] Symposium O-2

[SY-O2] Comparative Study on the Adsorption of Violate Organic Compounds on the Surfaces of Two-Dimensional Materials: Toward the Early Lung Cancer Detection

^○Van An Dinh^1,2 (1.Nanotechnology Program, Vietnam Japan University, Viet Nam, 2.Center for Atomic and Molecular Technology, Graduate School of Engineering, Osaka University, Japan)

Every year, the large number of death due to lung cancer is reported. 5 years after diagnosis, there is only small number (13% ~ 48% depending on country) of the lung cancer patients are alive. Screening tests to detect lung cancer at an early stage is very important for localizing the cancer cells and significantly improving the possibility of the curability of the disease. Breath contains clinically useful markers [2] such as the violate organic compounds (VOCs), which can be detected by electronic sensors. The two-dimensional (2D) materials such as graphene, silicone, germanene, etc. are expected to be promising materials for the electronic sensors for detecting VOCs because these materials exhibit a very high sensitivity in adsorption of gases.

In this talk, we present a comparative study on the adsorption of various VOCs on the surfaces of the substrate MoS₂ and other 2D materials such as silicene, graphene, borophene and germanene by using the quantum simulation method based on Density Functional Theory (DFT). Scanning images of the adsorption possibility are shown for the six types of VOCs in breath of lung cancer patients on these substrate materials by using computational DFT-base Nanoscope [2] to determine the potential adsorption areas and the path of VOCs diffusion on the surfaces of substrates. The adsorption energy is calculated by DFT method combining with the five approaches of van der Waals dispersion: revPBE, optPBE, optB88, optB86b and DFT-D2. Charge transfer between the substrates and VOCs is explored by calculating the Bader charges. In addition, the effect of electric field on the adsorption is also investigated.

[1] Phillips, M. et al. Lancet. 353, 1930-1933 (1999), ib. Chest. 123, 2115-2123 (2003).
[2] Developed by author (Vietnam Japan University).