http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
- 中文 을 입력하시려면 zhongwen을 입력하시고 space를누르시면됩니다.
- 北京 을 입력하시려면 beijing을 입력하시고 space를 누르시면 됩니다.
RISS 인기검색어
- 검색키워드
- 저자 : HeeSu Gho (검색결과 1 건)
- 무료
- 기관 내 무료
- 유료
-
Exploring Cage-warped Rotation Isomers of C20 Fullerene: MP2 and Density Functional Calculations
Jangwon Lee,Yongjae Cho,MinJeong Jang,GaYoung Kook,HeeSu Gho,이창훈,Geun C. Hoang,Kee Hag Lee 대한화학회 2020 Bulletin of the Korean Chemical Society Vol.41 No.2
Using the density functional methods B3LYP, M06-2X, PBE1PBE, B3LYP D3, M06-2X D3, and PBE1PBE D3, and the ab initio MP2 calculations, the optimized atomic structures and energies of C20 cage rotation isomers without a constraint were obtained. The reaction path between the two rotational isomers was then studied, in which there are three local stable atomic structures. One is the most stable fullerene structure with the D2h point group staggered between the upper and bottom pentagons (ST) and the other is the second lowest energy rotational isomer with the Cs point group eclipsed between the upper and bottom pentagons (EC) with a torn fullerene structure (M1) between ST and EC. The first transition structure T1 between the ST and the M1, and the second transition structure T2 between the M1 and the EC were then obtained along the reaction coordinate between these three structures. Vibration analysis of all optimized structures including the transition structures without a constraint was carried out. For each of the rotational isomers obtained by our calculations, thermodynamic stability was explained with the relative energy difference, and then the kinetic stability was analyzed as the HOMO?LUMO energy difference.
연관 검색어 추천
이 검색어로 많이 본 자료
활용도 높은 자료
