C B Musgrave et al 1991 Nanotechnology 2 187 doi:10.1088/0957-4484/2/4/004
Theoretical studies of a hydrogen abstraction tool for nanotechnology
C B Musgrave, J K Perry, R C Merkle and W A Goddard
Show affiliationsIn the design of a nanoscale, site-specific hydrogen abstraction tool, the authors suggest the use of an alkynyl radical tip. Using ab initio quantum-chemistry techniques including electron correlation they model the abstraction of hydrogen from dihydrogen, methane, acetylene, benzene and isobutane by the acetylene radical. By conservative estimates, the abstraction barrier is small (less than 7.7 kcal mol-1) in all cases except for acetylene and zero in the case of isobutane. Thermal vibrations at room temperature should be sufficient to supply the small activation energy. Several methods of creating the radical in a controlled vacuum setting should be feasible. The authors show how nanofabrication processes can be accurately and inexpensively designed in a computational framework.
- PACS
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31.15.A- Ab initio calculations
33.15.Fm Bond strengths, dissociation energies
31.15.V- Electron correlation calculations for atoms, ions and molecules
- Subjects
- Dates
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Issue 4 (October 1991)
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Theoretical studies of a hydrogen abstraction tool for nanotechnology
C B Musgrave et al 1991 Nanotechnology 2 187
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