Browsing by Keywords "Crystal atomic structure"
Now showing items 1-13 of 13
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Anisotropic electronic, mechanical, and optical properties of monolayer WTe2
(American Institute of Physics Inc., 2016)Using first-principles calculations, we investigate the electronic, mechanical, and optical properties of monolayer WTe2. Atomic structure and ground state properties of monolayer WTe2 (Td phase) are anisotropic which are ... -
Atomistic structure simulation of silicon nanocrystals driven with suboxide penalty energies
(American Scientific Publishers, 2008)The structural control of silicon nanocrystals embedded in amorphous oxide is currently an important technological problem. In this work, an approach is presented to simulate the structural behavior of silicon nanocrystals ... -
BilKristal 4.0: A tool for crystal parameters extraction and defect quantification
(Elsevier, 2015)In this paper, we present a revised version of BilKristal 3.0 tool. Raycast screenshot functionality is added to provide improved visual analysis. We added atomic distance analysis functionality to assess crystalline ... -
Chiral ceramic nanoparticles and peptide catalysis
(American Chemical Society, 2017)The chirality of nanoparticles (NPs) and their assemblies has been investigated predominantly for noble metals and II-VI semiconductors. However, ceramic NPs represent the majority of nanoscale materials in nature. The ... -
Experimental and theoretical investigations of electronic and atomic structure of Si-nanocrystals formed in sapphire by ion implantation
(IOP, 2008)The semiconductor nanocomposites based on Si nanocrystals in dielectric matrices attract a great amount of attention due to their ability for luminescence in visible and near-IR part of the electromagnetic spectrum. Si ... -
Interaction of adatoms and molecules with single-layer arsenene phases
(American Chemical Society, 2016-06)Recent studies have shown that arsenic can form single-layer phases in buckled honeycomb as well as symmetric washboard structures, named as arsenene. These structures are stable even in freestanding form and are nonmagnetic ... -
Investigation of new two-dimensional materials derived from stanene
(Elsevier, 2017-09)In this study, we have explored new structures which are derived from stanene. In these new proposed structures, half of the Sn atoms, every other Sn atom in two-dimensional (2D) buckled hexagonal stanene structure, are ... -
Memory effect by charging of ultra‐small 2‐nm laser‐synthesized solution processable Si‐nanoparticles embedded in Si–Al2O3–SiO2 structure
(Wiley-VCH Verlag, 2015)A memory structure containing ultra-small 2-nm laser-synthesized silicon nanoparticles is demonstrated. The Si-nanoparticles are embedded between an atomic layer deposited high-κ dielectric Al<inf>2</inf>O<inf>3</inf> layer ... -
Quantum effects in electrical and thermal transport through nanowires
(Institute of Physics Publishing, 2001)Nanowires, point contacts and metallic single-wall carbon nanotubes are one-dimensional nanostructures which display important size-dependent quantum effects. Quantization due to the transverse confinement and resultant ... -
Selective catalytic ammonia oxidation to nitrogen by atomic oxygen species on Ag (111)
(American Chemical Society, 2017)Ammonia-selective catalytic oxidation was studied on the planar Ag(111) single-crystal model catalyst surface under ultra-high-vacuum (UHV) conditions. A variety of oxygen species were prepared via ozone decomposition on ... -
Size-dependent alternation of magnetoresistive properties in atomic chains
(American Institute of Physics, 2006)Spin-polarized electronic and transport properties of carbon atomic chains are investigated when they are capped with magnetic transition-metal (TM) atoms like Cr or Co. The magnetic ground state of the TM-C n-TM chains ... -
The tight-binding approach to the corundum-structure d compounds
(Institute of Physics Publishing Ltd., 1994)The analysis of electronic structures has been carried out for the transition-metal compounds showing the corundum-type crystal symmetry using the suggested tight-binding method for interacting bands. With the self-consistent ... -
A tool for pattern information extraction and defect quantification from crystal structures
(Elsevier, 2015)In this paper, we present a revised version of BilKristal 2.0 tool. We added defect quantification functionality to assess crystalline defects. We improved visualization capabilities by adding transparency support and ...
