КФУ. Карточка публикации. 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)

Форма представления

Статьи в зарубежных журналах и сборниках

Год публикации

2011

Язык

английский

Авторы, сотрудники КФУ

Агишева Диана Айратовна, автор

Акберова Наталья Ивановна, автор

Изотова Екатерина Дмитриевна, автор

Тарасов Денис Станиславович, автор

Библиографическое описание на языке оригинала

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)

Аннотация

Journal of Computational and Theoretical Nanoscience

Ключевые слова

positionally controled mechanosithesis, molecular tools

Название журнала

Journal of Computational and Theoretical Nanoscience

URL

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

Пожалуйста, используйте этот идентификатор, чтобы цитировать или ссылаться на эту карточку

https://repository.kpfu.ru/?p_id=26755

Полная запись метаданных

Поле DC	Значение	Язык
dc.contributor.author	Агишева Диана Айратовна	ru_RU
dc.contributor.author	Акберова Наталья Ивановна	ru_RU
dc.contributor.author	Изотова Екатерина Дмитриевна	ru_RU
dc.contributor.author	Тарасов Денис Станиславович	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/?p_id=26755	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	Статьи в зарубежных журналах и сборниках	ru_RU