Molecular wheels on surfaces

Can one have molecules, which are chemisorbed on a surface, but at the same time can exhibit fluxional–rotational motion on the surface and perhaps move on it? We present calculations to show that cyclopentadienyl, adsorbed to Si or Ge surfaces, can exhibit interesting spinning motion. The motion involves movement of the point of attachment around the ring, resulting in a wheel like motion of the molecule, though there is no net motion of the molecule in space. Our studies predict the activation energy for this to be rather low, and hence it should be possible to observe this experimentally.

[1]  N. Sergeev R U S S I AN CHEMICALREVIEWS , 2005 .

[2]  Kuan-Neng Chen,et al.  Interaction of atomic hydrogen with a Ge(111) surface: low-energy electron diffraction and surface Raman studies , 2000 .

[3]  D. Doren,et al.  First principles calculation of prepairing mechanism for H2 desorption from Si(100)−2×1 , 1995 .

[4]  Parr,et al.  Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density. , 1988, Physical review. B, Condensed matter.

[5]  P. E. Rakita,et al.  Fluxional behavior of cyclopentadienyl, methylcyclopentadienyl, and pentamethylcyclopentadienyl compounds of silicon, germanium, and tin , 1970 .

[6]  R. Hamers,et al.  Atomically-Resolved Studies of the Chemistry and Bonding at Silicon Surfaces. , 1996, Chemical reviews.

[7]  Stoddart,et al.  Artificial Molecular Machines. , 2000, Angewandte Chemie.

[8]  R. Berry,et al.  Theory of Elementary Atomic and Molecular Processes in Gases , 1975 .

[9]  Joachim,et al.  Rotation of a single molecule within a supramolecular bearing , 1998, Science.

[10]  Sebastian Molecular ratchets: verification of the principle of detailed balance and the second law of dynamics , 2000, Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics.

[11]  P. E. Rakita,et al.  Some aspects of the molecular dynamics of methyl-substituted cyclopentadiene compounds of silicon and tin , 1968 .

[12]  Bidisa Das,et al.  Adsorbed hypostrophene: can it roll on a surface by rearrangement of bonds? , 2000 .

[13]  T. Ross Kelly,et al.  In Search of Molecular Ratchets , 1997 .

[14]  A. Becke Density-functional thermochemistry. III. The role of exact exchange , 1993 .