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Decomposition Patterns of Three C 20 Isomer Clusters: Tight‐binding Molecular Dynamics Simulation
Author(s) -
Lee Changhoon,
Lee Kee Hag
Publication year - 2016
Publication title -
bulletin of the korean chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.237
H-Index - 59
ISSN - 1229-5949
DOI - 10.1002/bkcs.10801
Subject(s) - molecular dynamics , decomposition , chemistry , bond cleavage , cleavage (geology) , ring (chemistry) , binding energy , atom (system on chip) , ring strain , carbon fibers , potential energy , crystallography , chemical physics , computational chemistry , atomic physics , materials science , physics , organic chemistry , catalysis , fracture (geology) , composite number , computer science , composite material , embedded system
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 C 20 formation scenario from linear carbon clusters to ring, bowl, or cage isomers.