KFU. Card publication. Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size Journal of Computational and Theoretical Nanoscience, Volume 8, Number 2, February 2011 , pp. 147-167(21)

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STRUCTURAL STABILITY OF CLEAN, PASSIVATED, AND PARTIALLY DEHYDROGENATED CUBOID AND OCTAHEDRAL NANODIAMONDS UP TO 2 NANOMETERS IN SIZE JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, VOLUME 8, NUMBER 2, FEBRUARY 2011 , PP. 147-167(21)

Form of presentation

Articles in international journals and collections

Year of publication

2011

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Authors, employees of KFU

Akberova Natalya Ivanovna, author

Alisheva Diana Ayratovna, author

Izotova Ekaterina Dmitrievna, author

Tarasov Denis Stanislavovich, author

Bibliographic description in the original language

Tarasov, Denis; Izotova, Ekaterina; Alisheva, Diana; Akberova, Natalia; Freitas Jr., Robert A.Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size Journal of Computational and Theoretical Nanoscience, Volume 8, Number 2, February 2011 , pp. 147-167(21)

Annotation

Journal of Computational and Theoretical Nanoscience

Keywords

positionally controled mechanosithesis, molecular tools

The name of the journal

Journal of Computational and Theoretical Nanoscience

URL

http://dx.doi.org/10.1166/jctn.2011.1672

Please use this ID to quote from or refer to the card

https://repository.kpfu.ru/eng/?p_id=26755&p_lang=2

Full metadata record

Field DC	Value	Language
dc.contributor.author	Akberova Natalya Ivanovna	ru_RU
dc.contributor.author	Alisheva Diana Ayratovna	ru_RU
dc.contributor.author	Izotova Ekaterina Dmitrievna	ru_RU
dc.contributor.author	Tarasov Denis Stanislavovich	ru_RU
dc.date.accessioned	2011-01-01T00:00:00Z	ru_RU
dc.date.available	2011-01-01T00:00:00Z	ru_RU
dc.date.issued	2011	ru_RU
dc.identifier.citation	Tarasov, Denis; Izotova, Ekaterina; Alisheva, Diana; Akberova, Natalia; Freitas Jr., Robert A.Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size Journal of Computational and Theoretical Nanoscience, Volume 8, Number 2, February 2011 , pp. 147-167(21)	ru_RU
dc.identifier.uri	https://repository.kpfu.ru/eng/?p_id=26755&p_lang=2	ru_RU
dc.description.abstract	Journal of Computational and Theoretical Nanoscience	ru_RU
dc.description.abstract	Journal of Computational and Theoretical Nanoscience	ru_RU
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 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 hydroge	ru_RU
dc.language.iso	ru	ru_RU
dc.subject	positionally controled mechanosithesis	ru_RU
dc.subject	molecular tools	ru_RU
dc.title	Structural Stability of Clean, Passivated, and Partially Dehydrogenated Cuboid and Octahedral Nanodiamonds Up to 2 Nanometers in Size Journal of Computational and Theoretical Nanoscience, Volume 8, Number 2, February 2011 , pp. 147-167(21)	ru_RU
dc.type	Articles in international journals and collections	ru_RU