title: Tunability in polyatomic molecule diffusion through tunneling versus pacing.
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 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.
authors.affiliation: Department of Chemistry, University of California, Riverside, California 92521, USA.
authors.forename: Zhihai
authors.initials: Z
authors.lastname: Cheng
authors.forename: Eric S
authors.initials: ES
authors.lastname: Chu
authors.forename: Dezheng
authors.initials: D
authors.lastname: Sun
authors.forename: Daeho
authors.initials: D
authors.lastname: Kim
authors.forename: Yeming
authors.initials: Y
authors.lastname: Zhu
authors.forename: MiaoMiao
authors.initials: M
authors.lastname: Luo
authors.forename: Greg
authors.initials: G
authors.lastname: Pawin
authors.forename: Kin L
authors.initials: KL
authors.lastname: Wong
authors.forename: Ki-Young
authors.initials: KY
authors.lastname: Kwon
authors.forename: Robert
authors.initials: R
authors.lastname: Carp
authors.forename: Michael
authors.initials: M
authors.lastname: Marsella
authors.forename: Ludwig
authors.initials: L
authors.lastname: Bartels
mesh_terms: D003300:Copper / Q000737:chemistry*; D004058:Diffusion; D056004:Molecular Dynamics Simulation; D009942:Organometallic Compounds / Q000138:chemical synthesis / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011809:Quinones / Q000737:chemistry*; D013499:Surface Properties; D013696:Temperature; D014732:Vibration
chemical_list: D009942:Organometallic Compounds; D011809:Quinones; D003300:Copper; D010100:Oxygen