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Showing 1 to 14 of 14 for “"CASTEP"”.
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A computational analysis of the vibrational absorption of molecular solids in the teraherz range
… other on solid state density functional theory (CASTEP). We compare low temperature determinations of several molecular organic crystals to calculated spectra, and attempt to assign calculated modes of vibrations to absorption peaks, based on the similarity in frequency between the measured and …
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Structural studies on Functional Materials using Solid-State NMR, Powder X-ray Diffraction and DFT Calculations
… thermal expansion ZrW2O8. DFT methods using CASTEP software to calculate 31P and 17O NMR parameters are performed on these structures and discussed in comparison to experimental results, published structures and thermal mechanisms.
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Density functional theory study of adsorption of cronconate dyes on TiO2 Anatase (010) and (100) surfaces
… -correlation function as implemented in the CASTEP package in Material Studio of BIOVIA. The adsorption results shows a spontaneous electron injection followed by efficient regeneration of the oxidized dye molecules by the electrolyte and strong binding ability of CR2 to the TiO2 surface, but …
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Adsorption of oxygen molecules on platinum surfaces modified with subsurface atoms of vanadium : a DFT study
… work, the calculations were executed using the CASTEP code. This is a plane wave pseudo potential code. The most stabilised geometry of an adsorbed molecule on pure Pt (111) was at the fcc site and had an adsorption energy of -1,91eV. The adsorption energy at the bridge site of Pt (111) is …
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Studies of interaction of dye molecules with TiO2 Brookite clusters for application in dye sensitized solar cells
… various computational softwares which are CASTEP, GAUSSIAN, GAUSSUM, GPAW, ASE, and AVOGADRO with B3LYP, LANL2DZ, PBE, and GGA functional to explore the photocatalytic properties of the typical ruthenium N3 complex, polyenediphenyl-aniline dye moiety, croconate dye molecules and three …
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A study on the properties of graphene nanoribbons for electronics
… using Cambridge Serial Total Energy Package (CASTEP) to compute the band structure of GNRs with different widths and both with and without H-passivation at the edges, as a first step towards taking edge effects into account. Combined with our experimental findings, we propose that the effect …
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An investigation into vibrational dynamics in organic semiconductors
… study of two implementations (CRYSTAL09 and CASTEP) of density functional theory (DFT) and dispersion correction (Grimme and Tkatchenko-Scheffler) and evaluate their applicability to predict low frequency vibrational modes in 2,7-Dioctyl[1]benzothieno[3,2-b][1]benzothiophene (C8-BTBT) and …
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Atomistic simulations of semiconductor and metallic nanoparticles
… tightbinding DFT (DFTB+ [2]), conventional DFT (CASTEP [3]) and linear-scaling DFT (ONETEP [4]). A brief introduction regarding some basic principles of quantum mechanics (QM) and of solid state physics is presented in the first chapter; followed by a general chapter about the classical molecular …
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Band Gap Engineering Of Titania Systems Purposed For Photocatalytic Activity
Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium dioxide (tio2) is one …
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Alteration mechanisms of spent nuclear fuel and characterization of potential uranium secondary phases.
This research thesis progresses along two pathways, alteration of spent nuclear fuel and identification of said alteration. The relative abundance of uranium as an energy resource, coupled with the high costs of spent nuclear fuel reprocessing and the associated risks of nuclear proliferation make …
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Band Engineering of Advanced Materials for Semiconductor Devices
As the downscaling of metal–oxide–semiconductor field-effect transistors (MOSFETs) continues, the short-channel effects (SCEs) and contact resistance severely degrade device performance. It is crucial to understand the physics at various interfacial regions of MOSFETs to provide guidance for …
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Simulations of silicon-graphene anodes using machine-learning-based interatomic potentials
Silicon-based anodes hold great promise for next-generation lithium-ion batteries (LIBs) due to their high energy density. However, their practical application is hindered by significant volume changes during cycling, leading to numerous issues, such as mechanical degradation and capacity fading. …
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Atomistic modelling of precipitation in Ni-base superalloys
The presence of the ordered $\gamma^{\prime}$ phase ($\text{Ni}_{3}\text{Al}$) in Ni-base superalloys is fundamental to the performance of engineering components such as turbine disks and blades which operate at high temperatures and loads. Hence for these alloys it is important to optimize their …
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Density Functional Simulations of Defect Behavior in Oxides for Applications in MOSFET and Resistive Memory
Defects in the functional oxides play an important role in electronic devices like metal oxide semiconductor field effect transistors (MOSFETs) and resistive random-access memories (ReRAMs). The continuous scaling of CMOS has brought the Si MOSFET to its physical technology limit and the …