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March 01, 2011

Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size

A new nanotechnology article written by Robert Freitas and co-authors.

Journal of Computational and Theoretical Nanoscience - Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size

The use of precisely applied mechanical forces to induce site-specific chemical transformations is called positional mechanosynthesis, and diamond is an important early target for achieving mechanosynthesis experimentally. The next major experimental milestone may be the mechanosynthetic fabrication of atomically precise 3D structures, creating readily accessible diamond-based nanomechanical components engineered to form desired architectures possessing superlative mechanical strength, stiffness, and strength-to-weight ratio. To help motivate this future experimental work, the present paper addresses the basic stability of the simplest nanoscale diamond structures—cubes and octahedra—possessing clean, hydrogenated, or partially hydrogenated surfaces. Computational studies using Density Functional Theory (DFT) with the Car-Parrinello Molecular Dynamics (CPMD) code, consuming ∼1,466,852.53 CPU-hours of runtime on the IBM Blue Gene/P supercomputer (23 TFlops), confirmed that fully hydrogenated nanodiamonds up to 2 nm (∼900-1800 atoms) in size having only C(111) faces (octahedrons) or only C(110) and C(100) faces (cuboids) maintain stable sp3 hybridization. Fully dehydrogenated cuboid nanodiamonds above 1 nm retain the diamond lattice pattern, but smaller dehydrogenated cuboids and dehydrogenated octahedron nanodiamonds up to 2 nm reconstruct to bucky-diamond or onion-like carbon (OLC). At least three adjacent passivating H atoms may be removed, even from the most graphitization-prone C(111) face, without reconstruction of the underlying diamond lattice.



Robert Freitas has a list of his Nanofactory related publications

24. Robert A. Freitas Jr., J. Storrs Hall, Fundamentals of Nanomechanical Engineering, in preparation.

23. Robert A. Freitas Jr., Ralph C. Merkle, Diamond Surfaces and Diamond Mechanosynthesis, Landes Bioscience, in preparation; http://www.MolecularAssembler.com/DSDM.htm

22. Damian G. Allis, Robert A. Freitas Jr., Ralph C. Merkle, “Single-Atom Radical-Exchange Mechanosynthetic Transfer Reactions for Period 1,2,3,4 Elements using Monosubstituted Adamantane Tools and Workpieces,” J. Comput. Theor. Nanosci. 8(2011). In preparation.

21. Denis Tarasov, Ekaterina Izotova, Diana Alisheva, Natalia Akberova, Robert A. Freitas Jr., “Structural Stability of Clean and Passivated Nanodiamonds having Ledge, Step, or Corner Features,” J. Comput. Theor. Nanosci. 8(2011). Submitted.

20. Damian G. Allis, Brian Helfrich, Robert A. Freitas Jr., Ralph C. Merkle, “Analysis of Diamondoid Mechanosynthesis Tooltip Pathologies Generated via a Distributed Computing Approach,” J. Comput. Theor. Nanosci. 8(2011). In press.

19. Denis Tarasov, Ekaterina Izotova, Diana Alisheva, Natalia Akberova, Robert A. Freitas Jr., “Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds up to 2 Nanometers in Size,” J. Comput. Theor. Nanosci. 8(2011)147-167.

Research Funding Urgently Needed

External research funding is urgently needed to extend the work of Robert Freitas and the Nanofactory Collaboration and to accelerate progress toward the ultimate goal of building a functioning diamondoid nanofactory. A donation here will have maximum leverage to accelerate the development of a radically more technologically advanced future.

If you wish to support this work and are willing and able to commit significant financial resources, please contact Robert Freitas or Ralph Merkle to discuss the most efficient application of your resources to the Nanofactory Collaboration.

The ideal direct funding level to maximize results in the next 5 years is $1M-$5M/yr, but incremental support in the $100K/yr range would produce measurable additional progress.

The Institute for Molecular Manufacturing - Robert Freitas Research Fund is one path to providing support to Robert Freitas

If you want molecular nanotechnology to happen sooner, then providing funding to directly to Robert Freitas and the Nanofactory Collaboration is the best way to achieve that goal.

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