Self-assembled monolayers of oligosilane on the silicon (001) surface: molecular dynamics simulations.
Atomistic molecular dynamics simulations have been used to investigate the adsorption of permethyldecasilane (MS10) on the silicon (001) surface. The condition under which the self-assembled monolayer forms is examined. The properties of the well-ordered structures, including the packing patterns, the equilibrium distances between two neighboring chains, and the tilt angles, are calculated to characterize the structure of the self-assembled monolayer. The results are comparable with those obtained experimentally.
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Li
L
Zhao
Xue-Mei
XM
Duan
Xiang-Gui
XG
Xue
Ming-Hui
MH
Li
Ze-Sheng
ZS
Li
D000327:Adsorption; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D012821:Silanes / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties
D012821:Silanes; D012825:Silicon