Tunability in polyatomic molecule diffusion through tunneling versus pacing

…, KY Kwon, R Carp, M Marsella, L Bartels

Index: Cheng, Zhihai; Chu, Eric S.; Sun, Dezheng; Kim, Daeho; Zhu, Yeming; Luo, Miaomiao; Pawin, Greg; Wong, Kin L.; Kwon, Ki-Young; Carp, Robert; Marsella, Michael; Bartels, Ludwig Journal of the American Chemical Society, 2010 , vol. 132, # 39 p. 13578 - 13581

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Citation Number: 23

Abstract

The diffusion temperature of molecular 'walkers', molecules that are capable of moving unidirectionally across a substrate violating its symmetry, can be tuned over a wide range utilizing extension of their aromatic backbone, insertion of a second set of substrate linkers (converting bipedal into quadrupedal species), and substitution on the ring. Density functional theory simulation of the molecular dynamics identifies the motion of the ...