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Structural stability of clean and passivated nanodiamonds having ledge, step, or corner features

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dc.contributor.author Tarasov D.
dc.contributor.author Izotova E.
dc.contributor.author Alisheva D.
dc.contributor.author Akberova N.
dc.contributor.author Freitas R.
dc.date.accessioned 2018-09-18T20:23:15Z
dc.date.available 2018-09-18T20:23:15Z
dc.date.issued 2012
dc.identifier.issn 1546-1955
dc.identifier.uri https://dspace.kpfu.ru/xmlui/handle/net/139354
dc.description.abstract 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 nanoscale diamond structures with clean or hydrogenated surfaces that possess certain simple features including ledges, steps, and corners. Computational studies using Density Functional Theory (DFT) with the Car-Parrinello Molecular Dynamics (CPMD) code, consuming~2,284,108.97 CPU-hours of runtime on the IBM Blue Gene/P supercomputer (23 TFlops), confirm that fully hydrogenated nanodiamonds 1-2 nm in size possessing ledges with various combinations of convex or concave edgelines where any two of the three principal diamond faces meet will maintain stable sp 3 hybridization. © 2012 American Scientific Publishers. All rights reserved.
dc.relation.ispartofseries Journal of Computational and Theoretical Nanoscience
dc.subject Carbon
dc.subject Corner
dc.subject Cuboid
dc.subject DFT
dc.subject Diamond
dc.subject DMS
dc.subject Ledge
dc.subject Mechanosynthesis
dc.subject Nanocarbon
dc.subject Nanodiamond
dc.subject Nanopart
dc.subject Nanotechnology
dc.subject Octahedron
dc.subject Reconstruction
dc.subject Stability
dc.subject Step
dc.title Structural stability of clean and passivated nanodiamonds having ledge, step, or corner features
dc.type Article
dc.relation.ispartofseries-issue 1
dc.relation.ispartofseries-volume 9
dc.collection Публикации сотрудников КФУ
dc.relation.startpage 144
dc.source.id SCOPUS15461955-2012-9-1-SID84861549912


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  • Публикации сотрудников КФУ Scopus [24551]
    Коллекция содержит публикации сотрудников Казанского федерального (до 2010 года Казанского государственного) университета, проиндексированные в БД Scopus, начиная с 1970г.

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