Mechanical response of bilayer silicene nanoribbons under uniaxial tension

Chávez-Castillo, M. R.; Rodríguez‐Meza, M. A.; Meza-Montes, L.

doi:10.1039/c7ra12482a

Cited by 9 publications

(6 citation statements)

References 53 publications

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“…Functional studies allowed to classify some of tested compounds as 5-HT 1A , 5-HT 7 and/or D 2 receptors antagonists. Three compounds (1,2,9) showed statistically significant anxiolytic-like activity in vivo and one compound (4) both antidepressant-like and anticonvulsant activities (in appropriate doses). High neurotoxicity of compound 4 makes it poor candidate for further development as anticonvulsant agent, however there are premises for search for active compounds within the group of its derivatives.…”

Section: Discussionmentioning

confidence: 99%

“…Sixteen derivatives of N-(phenoxyalkyl)- (1)(2)(3)(4)(5)(6), N-[(phenoxy) ethoxyethyl]- (7)(8)(9)(10)(11)(12) and N-(phenoxyacetyl)piperazine (13)(14)(15)(16) have been designed and synthesized. The structure of compound 2 was subject to patent protection, [23] the structure of 5 (monohydrochloride) has been published elsewhere, [24] without the pharmacological activity described in this paper, and compounds 13, 14 possess CAS numbers (however their chemical and pharmacological characterization have never been published).…”

Section: Chemistrymentioning

confidence: 99%

“…[5] However, recently in case of depression other mediators are mentioned in this context, e. g. glutamate, GABA, BDNF, allopregnanolone, neuropeptides, thyroid hormone, corticosteroids, sexual hormones and cannabinoids. [9] The involvement of many of these pathways has been also proved for pathophysiology of epilepsy. [10,11] These findings are supported by the observed diverse therapeutic or adverse effects of drugs targeting monoamine pathways within central nervous system depending on the dose.…”

Section: Introductionmentioning

confidence: 99%

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Synthesis of N‐(phenoxyalkyl)‐, N‐{2‐[2‐(phenoxy)ethoxy]ethyl}‐ or N‐(phenoxyacetyl)piperazine Derivatives and Their Activity Within the Central Nervous System

et al. 2019

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Depression, anxiety and epilepsy share some etiology factors, causing frequently observed multimodal activity of centrally active compounds. This might raise the risk of central adverse effects of potential drugs, but on the other hand ‐ in a light of common comorbidity of these diseases ‐ also make an opportunity for avoiding polypragmasy. The presented study combines rational drug design methods, chemical synthesis, receptor studies and in vivo pharmacological screening (mice, i. p.) in order to obtain new centrally active piperazine derivatives in a context of their potential multimodality, investigate the mechanism of their activity and establish relationship between their structure, molecular mechanism and in vivo central activity(‐ies). The most promising pharmacological profile showed 1‐(2‐(2,5‐dimethylphenoxy)ethyl)‐4‐phenylpiperazine dihydrochloride (1), which was active in the four‐plate test (anxiolytic‐like activity) at 1.25 mg/kg b.w. and possessed high affinities towards several tested molecular targets (5‐HT1A Ki=35 nM ‐ weak antagonist, 5‐HT2A Ki=121 nM, 5‐HT7 Ki=130 nM ‐ weak antagonist, α1 Ki=82 nM, μ Ki=240 nM).

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Section: Discussionmentioning

confidence: 99%

Section: Chemistrymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Synthesis of N‐(phenoxyalkyl)‐, N‐{2‐[2‐(phenoxy)ethoxy]ethyl}‐ or N‐(phenoxyacetyl)piperazine Derivatives and Their Activity Within the Central Nervous System

et al. 2019

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“…First type is a monovacancy created by removing a single atom of the top layer while the second type corresponds to mono-vacancy defect in each layer of the structure. 47 While creating mono-vacancy one atom approximately from the center of the sheet's layer is removed. Third type of defect is bi-vacancy in both layers where two adjacent atoms from each layer are removed.…”

Section: Methodsmentioning

confidence: 99%

Inherent mechanical properties of bilayer germanene coupled by covalent bonding

et al. 2019

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Germanene, a two-dimensional buckled hexagonal structure of germanium atoms, has attractive mechanical, optical, thermal and electronic features. Recently it has been reported that covalent bonding between two monolayer germanene sheets leads to the integration of intrinsic magnetism and band gap opening that makes it attractive to future nanoelectronics. In order to use the captivating features of this structure, its mechanical characterization needs to be studied. In this study, molecular dynamics simulations have been performed using optimized Tersoff potential to analyze the effect of chirality, temperature and strain rate on the uniaxial tensile properties of this structure. This study suggests that bonded bilayer germanene shows higher mechanical strength compared to monolayer germanene.Uniaxial loading in the armchair direction shows higher fracture strength and strain compared to the zigzag direction which is contrary to the monolayer germanene. It also reports that with increasing temperature, both the fracture strength and strain of the structure decrease. It has been found that at a higher strain rate, the material exhibits higher fracture strength and strain. Mechanical properties and fracture mechanisms of defected structures have also been reported below the curie temperature.Moreover, the interlayer shear characteristics of the bilayer structure have been looked into. These results will provide significant insight to the investigation of this structure as a potential nano-electronics substitute. † Electronic supplementary information (ESI) available. See

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“…Для сравнения с ФРР совершенного силицена, имеющего подложку Ag (001), на рис. 3, a представлена g(r) Si полученная для плоской модели свободно стоящего силицена [31] с параметрами леннард-джонсовского по-тенциала, подогнанными по данным МД моделирования с потенциальной функцией Стиллинжера−Вебера [32]. Плотность " плоского" силицена на 24% выше, чем плотность моделируемого здесь совершенного силицена на подложке Ag (001).…”

Section: результаты расчетаunclassified

Структура и устойчивость дефектного силицена на подложках (001) Ag и (111) Ag: компьютерный эксперимент

Галашев¹,

Иваничкина²,

Воробьев³

et al. 2017

Физика Твердого Тела

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Методом молекулярной динамики исследована структура и устойчивость двухслойного дефектного силицена на подложках Ag (001) и Ag (111). Трансформация функции радиального распределения силицена, происходящая за счет формирования моно-, би-, три- и гексавакансий, в основном сводится к уменьшению интенсивности пиков и исчезновению "плеча" на втором пике. Со временем может происходить объединение поливакансий, а также их деление и формирование вакансионных кластеров. Согласно геометрическому критерию, подложка Ag (001) обеспечивает большую устойчивость совершенного двухслойного силицена. Однако более низкое значение энергии дефектного силицена на этой подложке наблюдается только при наличии в нем моно- и бивакансий. Изменение размера дефектов создает смену энергетического приоритета в выборе между подложками Ag (001) и Ag (111). Движение иона лития по расширенному каналу между двумя листами силицена приводит к дальнейшему разупорядочению дефектной структуры силицена, при этом наиболее сильные напряжения в силицене создаются силами, направленными перпендикулярно напряженности внешнего электрического поля. Эти силы доминируют в силиценовом канале, стенка которого поддерживается подложкой Ag (001) или Ag (111). Исследование выполнено за счет гранта Российского научного фонда (проект N 6-13-00061). DOI: 10.21883/FTT.2017.06.44496.300

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Mechanical response of bilayer silicene nanoribbons under uniaxial tension

Abstract: Ghost vacancy effect on the stress distribution of bilayer silicene nanoribbons.

Cited by 9 publications

References 53 publications

Synthesis of N‐(phenoxyalkyl)‐, N‐{2‐[2‐(phenoxy)ethoxy]ethyl}‐ or N‐(phenoxyacetyl)piperazine Derivatives and Their Activity Within the Central Nervous System

Synthesis of N‐(phenoxyalkyl)‐, N‐{2‐[2‐(phenoxy)ethoxy]ethyl}‐ or N‐(phenoxyacetyl)piperazine Derivatives and Their Activity Within the Central Nervous System

Inherent mechanical properties of bilayer germanene coupled by covalent bonding

Структура и устойчивость дефектного силицена на подложках (001) Ag и (111) Ag: компьютерный эксперимент

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