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Computer Simulation of a Gold Nanoparticle Coated by Thiol‐Terminated Hydroquinonyl Oligoethers
Author(s) -
Yin Kailiang,
Xia Qing,
Xu Duanjun,
Xi Haitao,
Sun Xiaoqiang,
Chen Chenglung
Publication year - 2003
Publication title -
macromolecular theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.37
H-Index - 56
eISSN - 1521-3919
pISSN - 1022-1344
DOI - 10.1002/mats.200350026
Subject(s) - colloidal gold , thiol , nanoparticle , molecular dynamics , stacking , gold cluster , phenylene , materials science , nanotechnology , perpendicular , crystallography , polymer chemistry , chemical physics , chemistry , computational chemistry , polymer , organic chemistry , electronic structure , composite material , geometry , mathematics
Molecular dynamics simulations were carried out to investigate the structure of a gold‐nanoparticle including 169 Au atoms coated by 42 thiol terminated hydroquinonyl oligoether chains. Three nanoparticle systems were constructed and investigated for structural comparison. The simulation showed that in all three nanosystems thiol‐chains self‐assembled on the surface of the gold cluster to form a stable gold nanoparticle. The configurations of the thiol chains and stacking of the phenylene rings were analyzed. The thiol‐chains are bundled into groups. Each group contains no more than four chains, in which phenylene rings in the thiol‐chains are correlated in parallel and perpendicular forms. Simple quantum mechanical calculations are carried out to elucidate the correlation of the phenylene rings.A snapshot of a TTOE‐Au nanoparticle.