Tunability in Polyatomic Molecule Diffusion through Tunneling versus Pacing

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• 作者：Zhihai Cheng ; Eric S. Chu ; Dezheng Sun ; Daeho Kim ; Yeming Zhu ; MiaoMiao Luo ; Greg Pawin ; Kin L. Wong ; Ki-Young Kwon ; Robert Carp ; Michael Marsella ; Ludwig Bartels
• 刊名：Journal of the American Chemical Society
• 出版年：2010
• 出版时间：October 6, 2010
• 年：2010
• 卷：132
• 期：39
• 页码：13578-13581
• 全文大小：196K
• 年卷期：v.132,no.39(October 6, 2010)
• ISSN：1520-5126

文摘

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 quadrupedal species as pacing (as opposed to trotting or gliding). Knowledge about the diffusion mode allows us to draw conclusions on the relevance of tunneling to the surface diffusion of polyatomic organic molecules.