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제109회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Fragmentation kinetics of icosahedral clusters: Ar12 (Ar) and Ar12(Ar+)

등록일
2012년 1월 18일 10시 08분 38초
접수번호
0002
발표코드
PHYS.P-271 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
발표시간
4월 25일 (수요일) 18:00~21:00
발표형식
포스터
발표분야
물리화학
저자 및
공동저자
이종백, H. K. Shin1, 김성희
전남대학교 화학교육과, Korea
1Dept. of Chem. University of Nevada, United States
We study the fragmentation kinetics of icosahedral Ar12(Ar) and Ar12(Ar+) clusters in the temperature range of 10 ? 300 K, using a classical dynamics method for detailed forms of host-host and host-guest interaction energies. For ionic clusters, the energy includes charge-induced dipole and induced dipole-induced dipole interactions. The extent of fragmentation of charged clusters is about 20 % and weakly dependent on temperature, whereas that of neutral clusters is strongly temperature dependent. The dominant products from Ar12(Ar+) are 10-Ar and 9-Ar clusters, but all sizes are found from Ar12(Ar), showing very different size distributions between the two types. The fragmentation of Ar12(Ar+) occurs on two timescales; rapid fragmentation at short-time with rate coefficients ∼3 × 1011 s-1 and slow process at long time with ∼2 × 1010 s-1. In the neutral case, where rate coefficients are ∼109 s-1, the time evolution of the concentration of fragmented host atoms is sigmoidal. An autocatalytic mechanism is shown to operate in the fragmentation of weakly bonded neutral clusters explaining host-atom cooperativity.

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