Home >> Journal of Computational and Theoretical Nanoscience, Volume 4, Number 3

Horizontal Ge-Substituted Polymantane-Based C2 Dimer Placement TooltipMotifs for Diamond Mechanosynthesis

Authors: Freitas, Robert A.; Allis, Damian G.; Merkle, Ralph C.

Source: Journal of Computational and Theoretical Nanoscience, Volume 4, Number 3, May 2007 , pp. 433-442(10)

Publisher: American Scientific Publishers

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Abstract:

After a systematic search for representative Ge-substituted polymantane-based carbon dimer (C2) placement tool motifs for positionally-controlled vacuum diamond mechanosynthesis (DMS) using semi-empirical (AM1) and classical molecular dynamics methods, 24 potentially useful tooltip structures were examined theoretically using Density Functional Theory (DFT) to assess dimer transfer energetics, identify accessible pathological structures, and evaluate all tooltip candidates using practical engineering design criteria including tool aspect ratio, vibrational stability, and protection from hydrogen poisoning. Members of this family of 24 tooltips should be stable in vacuum and should be able to hold and position a C2 dimer in a manner suitable for positionally-controlled dimer placement DMS reactions at room temperature.
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