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

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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.

Keywords: ADAMANTANE; CARBON; DIAMOND; DIMER PLACEMENT; DMS; GERMANIUM; MECHANO-SYNTHESIS; NANOTECHNOLOGY; POSITIONAL CONTROL; TOOLTIPS

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2007.004

Publication date: May 1, 2007

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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