1.제목 : Computer-Aided Materials Design for Nano Sensor Applications
 

2.연사 : Hyunju Chang (Korea Research Institute of Chemical Technology (KRICT))
 

3.일시 : 2010년 6월 7일 (월) 오후 3시
 

4.장소 : 301동 1409-1호 세미나실

5.내용요약:

For the promise of nanotechnology to be realized, much more fundamental scientific knowledge in atomic and molecular level is needed. Therefore, computer-aided materials design (CAMD) based on the first principles methods is expected as one of most promising tools for nanotechnology. In this presentation, I will show the several applications of CAMD related with the development of nano sensors based on carbon nanotube field effect transistors (CNT-FETs). Firstly the multiscale calculations on CNTs will be presented. Hybridizing quasi-continuum (QC) and quantum mechanical (QM) methods simultaneously, we can calculate the electronic structural change in CNT when it is mechanically deformed. Then I will show several cases of the molecular adsorption on the surface of CNTs regarding with CNT-FET transport properties, from the first principle calculations. The effects from water molecules and some electrophilic molecules are discussed.  The first principle calculations are also used to find out new molecular recognition elements of CNTFET sensor in nerve gas detection. All the calculated results will be discussed with the experimental observations in KRICT.


6.문의: 조경재 교수 (880-1709)