Open AccessA PRELIMINARY STUDY ON THE ORIENTATION OF C60 CLUSTERS IN CRYSTAL
Author(s) -
Zheyu Shen,
Ling Ye
Publication year - 1993
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.42.1117
Subject(s) - orientation (vector space) , molecule , degenerate energy levels , ground state , crystal (programming language) , materials science , fullerene , state (computer science) , phase (matter) , energy (signal processing) , simple (philosophy) , molecular physics , cubic crystal system , condensed matter physics , chemical physics , crystallography , physics , atomic physics , geometry , chemistry , quantum mechanics , computer science , philosophy , mathematics , epistemology , algorithm , programming language
An eighty-seven molecule system is used to simulate the C60 crystal. The binding energy of the system is calculated for various relative orientations of the C60 molecules. It is found that the ground state is not a degenerate state with respect to the orientations between molecules. There is an energy minimum when the relative orientation of nearest neighbor C60 molecules take an angle of 29°, which may refer to the ordered state of simple cubic phase at very low temperatures.