Open AccessStudy of structure evolution of (C60)N clusters usingLennard-Jones atom-atom potential
Author(s) -
吴洋,
段海明
Publication year - 2011
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.60.076102
Subject(s) - atom (system on chip) , cluster (spacecraft) , fullerene , molecule , materials science , crystal structure , atomic physics , shell (structure) , crystallography , molecular physics , physics , chemistry , quantum mechanics , computer science , embedded system , composite material , programming language
In this paper, we use the Lennard-Jones atom-atom potential to describe the interaction between C60 molecules in (C60)N clusters. Considering the orientation of each C60 molecule,we have calculated the energies of the closed-shell (C60)N(Ni.e., IH,fcc,hcp,DH and SC. Our results show that the IH structure is the most stable one in a small size (NNN60 )N clusters decrease monotonically for the four typical structures of IH, fcc, hcp and DH,but the average molecular energy changes irregularly for the SC structure which undergoes structural reconstruction,implying that the SC (C60)N clusters are unstable in the size range investigated,and the lowest-energy structures of those (C60)N clusters are still far from their crystal forms.