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탄소 나노튜브의 길이변화에 따른 물리적 특성에 관한 이론적 연구
문원하,변기량,황호정 중앙대학교 기술과학연구소 2001 기술과학연구소 논문집 Vol.31 No.-
본 연구에서는 나노 단위의 소자개발을 위하여 (6, 6) 탄소 나노튜브의 유한길이에 따른 물리적 특성에 관해 알아보았다. 먼저 브레너 전위식을 이용하여 모자가 씌워진 탄소 나노튜브의 최적화된 구조를 얻어내었다. 그후 탄소 나노튜브의 최적화된 구조를 가지고 TBMD 시뮬레이션을 수행하였다. TBMD 결과, 에너지 밴드갭은 길이에 따라 반비례하는 것을 알 수 있으며 특히 길이가 20 이하인 경우 탄소와 탄소간의 나타나는 π 결합의 영향으로 인하여 길이에 따라 에너지 밴드갭이 민감한 변화를 보이며 진동함을 알 수 있다. 여기서 (6, 6) 탄소 나노튜브의 에너지 배드갭은 0.3∼2.5 eV 정도임을 알 수 있다. The electronic properties of Carbon Nanotube(CNT) are currently the focus of considerable interest. In this paper, the electronic properties of finite length effect in CNT for carbon nano-scale device is presented. To Calculate the electronic properties of CNT, Empirical potential method (the extended Brenner potential for C-Si-H) for carbon and Tight Binding molecular dynamic (TBMD) simulation are used. As a result of study, we have known that the value of the band gap decreases with increasing the length of the tube. The energy band gap of (6,6) armchair CNT have the ranges between 0.3 eV and 2.5 eV. Also, our result are in agreements with the result of the other computational techniques.
탄화규소 나노튜브의 특성에 관한 연구: 분자동역학 전산모사
문원하,함정국,황호정 한국전기전자재료학회 2003 전기전자재료학회논문지 Vol.16 No.6
We investigate the structure and properties of SiC (Silicon Carbide) nanotubes using molecular dynamics simulation based on the Tersoff bond-order potential. For small diameter tubes, the Si-C bond distance of SiC nanotubes decreases as the nanotube diameter is decreased, due to curvature of the nanotube surface. We find that Young's modulus of SiC nanotubes is somewhat smaller than that of the other nanotubes considered so far. However, Young's modulus for SiC nanotubes is larger than that of ${\beta}$-SiC and almost equal to the experimental value for SiC nanorod and SiC whisker. The strain energy of the SiC nanotubes is also lower than that of the other nanotubes. The lower strain energy of SiC nanotubes raises the possibility of synthesis of SiC nanotubes.
김태은,문원하 남서울대학교 공학연구센터 2003 공학연구 Vol.4 No.-
Since the early work of Tersoff and Hamann on the theory of the scanning tunneling microscope (STM), many theoretical approaches have been developed in order to gain further physical insight into the real space image that this technique provides. In this paper, the STM image of Carbon nanotubes (CNT's) was calculated through the theoretical study. The optimized structure of CNT's was simulated using Brenner's hydrocarbon potential. The structure of simulation is (5. 5) armchair. CNT and (10. 0) zigzag CNT. we found that the shape of the calculated images is hardly dependent on the exact electronic charge distribution at the surface. The STM images are not too sensitive to the precise electronic structure but, rather, they reflect its qualitative features. As a result of the simulation, The STM images of CNT's and the electronic density distribution were investigated. It found that the EHTB theory is appropriate for STM image calculation and that the STM images are in agreement with the result of Experiment.