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.
Zhao
Li
L
State Key Laboratory of Theoretical and Computational Chemistry, Institute of Theoretical Chemistry, Jilin University, Changchun 130023, People's Republic of China.
Duan
Xue-Mei
XM
Xue
Xiang-Gui
XG
Li
Ming-Hui
MH
Li
Ze-Sheng
ZS
D000327:Adsorption; D008968:Molecular Conformation; D056004:Molecular Dynamics Simulation; D012821:Silanes / Q000737:chemistry*; D012825:Silicon / Q000737:chemistry*; D013499:Surface Properties
D012821:Silanes; D012825:Silicon