SimulaTEM: Multislice simulations for general objects

Gómez-Rodríguez, A.; Beltrán-del-Río, Luís; Herrera-Becerra, R.

doi:10.1016/j.ultramic.2009.09.010

Cited by 92 publications

(71 citation statements)

References 10 publications

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“…Projection on the plane (010) is determined on the HREM images and used for structure modelling. Figure 2b shows the HREM images modelled using the SimulaTEM program [13]. When modelling we used the following electron microscope parameters for observing images: accelerating voltage 80 kV, spherical aberration 0.005 mm, focusing spread 5 nm, parallel beam, astigmatism 0 (corrected angle and amplitude).…”

Section: Resultsmentioning

confidence: 99%

Superionic conductor PbSnF4 in the inner channel of SWNT

Zakalyukin

Levkevich

Kumskov

et al. 2018

AIP Conference Proceedings

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ARTICLES YOU MAY BE INTERESTED INAbstract. The nanocomposite PbSnF 4 @SWNT was obtained by capillary technique for the first time. This nanocomposite was investigated using X-ray diffraction phase analysis (XRD), high-resolution transmission electron microscopy (HRTEM) and scanning transmission electron microscopy (STEM), energy-dispersive X-ray spectroscopy (EDX). SWNT diameter is ~2 nm. Lead tetrafluorostannate (PbSnF 4 ) monoclinic modification (space group P2/n) was identified by XRD analysis. The periodicity of the crystal plane (201) along the tube axis is ~3.2Å. The distortion of plane is 11° with respect to the nanotube axis. The model of PbSnF 4 single crystal contains ~168 atoms. The structure of 1D PbSnF 4 @SWNT nanocomposite and HREM image were modelled.

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Section: Resultsmentioning

confidence: 99%

Superionic conductor PbSnF4 in the inner channel of SWNT

Zakalyukin

Levkevich

Kumskov

et al. 2018

AIP Conference Proceedings

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“…Computer-assisted transmission electron microscope simulations were completed using a fully dynamical calculation multi-slice method using projected potential: (1) where U represents the coordinates in reciprocal space (u, v, w) as described by Gomez-Rodríguez [15], projecting the potential over the (001) c-axis and adjusting a and b coefficients in a range of 98 < a < 128 and 96 < b < 128 to obtain the optimal conditions in comparison to some experimental HRTEM results, as presented in the literature [3,7]. The crystallographic structures were built using a graphical user interface as presented in the builder module of the Accelrys 6.1-Materials Studio ® package with crystallographic parameters as found from Joint Committee on Powder Diffraction Standards (JCPDS) data base.…”

Section: Multislice Hrtem Simulationsmentioning

confidence: 99%

Band Gap Tuning in 2D Layered Materials by Angular Rotation

Polanco-Gonzalez

Carranco-Rodríguez

Enríquez-Carrejo

et al. 2016

Preprint

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Abstract:We present a series of computer-assisted high-resolution transmission electron (HRTEM) simulations to determine Moiré patters by induced twisting effects between slabs at rotational angles of 3 • , 5 • , 8 • , and 16 • , for molybdenum disulfide, graphene, tungsten disulfide, and tungsten selenide layered materials. In order to investigate the electronic structure, a series of numerical simulations using density functional methods (DFT) methods was completed using Cambridge serial total energy package (CASTEP) with a generalized gradient approximation to determine both the band structure and density of states on honeycomb-like new superlattices. Our results indicated metallic transitions when the rotation approached 8 • with respect to each other laminates for most of the two-dimensional systems that were analyzed.

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“…1.1, as in the other figures where we present simulated TEM micrographs, we used the SimulaTEM program developed by Gómez-Rodríguez et al that, unlike other programs with similar purposes, allows non-periodic structures as input [8]. The principles underlying the creation of this kind of simulated TEM micrographs (and also the real ones) will be discussed in the following sections.…”

Section: Introductionmentioning

confidence: 99%