Başlık için Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü Koleksiyonu listeleme
Toplam kayıt 387, listelenen: 1-20
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Ab initio simulation of amorphous BC3
(Elsevier B.V., 2020)We report the structural and electrical properties of an amorphous BC3 model based on ab initio molecular dynamics simulations. The amorphous network is achieved from the melt and has a layer-like structure consisting of ... -
Ab initio study of boron-rich amorphous boron carbides
(WILEY, 2023)Amorphous boron carbide compositions having high B contents (BxC1−x, 0.50 ≤ x ≤ 0.95) are systematically created by way of ab initio molecular dynamics calculations, and their structural, electrical, and mechanical ... -
Activation of methane by Os+: Guided-ion-beam and theoretical studies
(CHEMM, 2013)Activation of methane by the third-row transition-metal cation Os + is studied experimentally by examining the kinetic energy dependence of reactions of Os+ with CH4 and CD4 using guided-ion-beam tandem mass spectrometry. ... -
Advanced tunability of optical properties of CdS/ZnSe/ZnTe/CdSe multi-shell quantum dot by the band edge engineering
(ELSEVIER, 2022)In this study, the advanced manipulability of wave functions in a type-II multi-shell hetero-nanostructure (MS-HNS) and the tunability of radiative exciton lifetime over a wide range with and/or without changing in transition ... -
Advances in the computation of nmr parameters for inorganic nuclides
(ELSEVIER, 2023)In this article, we discuss practical aspects of the computation of NMR parameters of inorganic nuclides, as well as insights afforded by such calculations into the characterization of molecular-level structure and dynamics ... -
Advantage of co-culture strategy for targeted cancer treatment and in vitro studies
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021)Advantage of co-culture strategy for targeted cancer treatment and in vitro studies -
Ambipolar small molecular semiconductor-based heterojunction diode
(ELSEVIER SCIENCE SAPO BOX 564, 1001 LAUSANNE, SWITZERLAND, 2016)A heterojunction diode based on an ambipolar organic semiconductor 2,8-bis(5-(2-octyldodecyl)thien-2-yl)indeno[1,2-b]fluorene-6,12-dione (20D-TIFDKT) was fabricated on p-Si using a drop-casting technique. The current-voltage ... -
Amorphous BC5 from first principles calculations
(ELSEVIER, 2022)A boron-substituted amorphous graphite (BC5) network is generated using a first principles molecular dynamics simulation and its atomic structure and electrical and mechanical properties are discussed in details. The ... -
Amorphous boron arsenide
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2019)The short-range order and electrical properties of amorphous boron arsenide (BAs) are evaluated by means of ab initio molecular dynamics simulations. The amorphous model is obtained from the fast solidification of the BAs ... -
Amorphous boron carbide from ab initio simulations
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2020)An amorphous boron carbide (a-B4C) model is generated by means of ab-initio molecular dynamics calculations within a generalized gradient approximation and its structural, mechanical and electrical features are discussed ... -
Amorphous boron carbonitride (BC4N) from ab initio simulations
(ELSEVIER, 2024)This study utilizes ab initio molecular dynamics simulations to explore the structure and properties of amorphous boron carbonitride (a-BC4N). A 432-atom model, generated via a conventional melt-and-quench technique, ... -
Amorphous boron nitride at high pressure
(TAYLOR & FRANCIS LTD2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2016)The pressure-induced phase transformation in hexagonal boron nitrite and amorphous boron nitrite is studied using ab initio molecular dynamics simulations. The hexagonal-to-wurtzite phase transformation is successfully ... -
Amorphous boron phosphide: An ab initio investigation
(ELSEVIERRADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2021)We generate a structural model of amorphous boron phosphide (BP) by quenching the melt via ab initio molecular dynamics calculations and compare it structurally and electrically with the crystal. We find that both phases ... -
Amorphous boron suboxide
(WILEY, 111 RIVER ST, HOBOKEN 07030-5774, NJ USA, 2019)We study the atomic structure and the electronic and mechanical properties of amorphous boron suboxide (B6O) using an ab initio molecular dynamic technique. The amorphous network is attained from the rapid solidification ... -
Amorphous carbon nitride (C3N4)
(ELSEVIER, 2024)This detailed investigation employs an ab initio approach to explore the atomic structure and electronic properties of an amorphous carbon nitride (C3N4) model. The model, designed with an exact 3:4 ratio, is based on ... -
Amorphous GaN: Polyamorphism and crystallization at high pressure
(ELSEVIER, 2024)Employing constant pressure ab initio simulations, we have shed light on the previously unknown high-pressure behavior of amorphous gallium nitride. Our findings reveal a two-step transformation sequence under pressure. ... -
Amorphous magnesium silicide
(ELSEVIER, RADARWEG 29, 1043 NX AMSTERDAM, NETHERLANDS, 2018)A first principles molecular dynamics technique is employed to generate an amorphous magnesium silicide (Mg2Si) model from its liquid state and its structural, electrical and mechanical features are disclosed for the first ... -
Amorphous silicon hexaboride at high pressure
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2020)We investigate the pressure-induced structural phase transformation of amorphous silicon hexaboride (a-SiB6) using a constant pressure first principles approach. a-SiB6 is found to undergo a gradual phase transformation ... -
Amorphous silicon hexaboride: a first-principles study
(TAYLOR & FRANCIS LTD, 2-4 PARK SQUARE, MILTON PARK, ABINGDON OR14 4RN, OXON, ENGLAND, 2018)We report for the first time the atomic structure, electronic structure and mechanical properties of amorphous silicon hexaboride (a-SiB6) based on first-principles molecular dynamics simulation. The a-SiB6 model is generated ... -
Amorphous Silicon Nanoparticles and Silicon Nanoglasses from Ab Initio Simulations
(SPRINGER LINK, 2024)The structural and electrical characteristics of spherical amorphous silicon nanoparticles (Si-NPs) with radii ranging from 9 to 15 Å, and silicon nanoglasses (Si-NGs) formed by compressing identical-sized Si-NPs, are being ...
