期刊
BULLETIN OF THE KOREAN CHEMICAL SOCIETY
卷 37, 期 6, 页码 911-916出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/bkcs.10801
关键词
C-20 cage, bowl, and ring clusters; Tight-binding molecular dynamics simulation; Decomposition pattern of C-20 clusters
资金
- Wonkwang University
We investigated the decomposition pattern of three C-20 carbon isomer clusters using molecular dynamics simulations combined with the empirical tight-binding total energy calculation method. Here, the thermodynamic behaviors show up for 2 ps. Dynamic behavior is researched by considering the change in assembly energy, bond distance distribution, total energy, and potential energy as a function of temperature. The bonds start breaking around 3300, 4500, and 5100 K for cage, bowl, and ring isomers, respectively. Once a bond is broken, strain accumulates on the neighbors of that atom, and bond cleavage is further accelerated at the neighboring atoms. Based on the snapshots of decomposition, we suggest a C20 formation scenario from linear carbon clusters to ring, bowl, or cage isomers.
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