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831 Treffer

831 Treffer

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The electronic structure of a strongly bound sandwich MoS2–WS2 heterobilayerElectronic supplementary information (ESI) available: Tables S1 and S2 (the difference in energy eigenvalues of the frontier bands under an external E-field); Fig. S1–S14 (Phonon dispersion spectra (S1), AIMD simulation results (S2) of the sandwich BLs, the electronic band structures of Nb-doped pristine MLs and BLs within the PBE (S3), the electronic band structures of the pristine BLs within the HSE06 (S4), the band decomposed-charge densities of the pristine BLs (S5), the electronic band structures of the pristine BLs within the PBE (S6), the electronic band structures of the sandwich BLs under strain within the PBE (S7), the band gaps of the sandwich BLs vs. the E-field (S8), the electronic band structures of the sandwich BLs under the E-field without the SOC (S9), the band decomposed-charge densities of the sandwich BLs under the E-field within the PBE (S10, S11), the electronic band structures of the pristine BLs with SOC at 6% compressive strain within the PBE (S12), the total energy vs. strain in the sandwich BLs (S13), and absorption coefficients of the sandwich and pristine BLs (S14)). See DOI: https://doi.org/10.1039/d3cp02212a

Zewdie, Getasew Mulualem ; Boujnah, Mourad ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 29, S. 19834-19844

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Engineering ROS-scavenging Prussian blue nanozymes for efficient atherosclerosis nanotherapyElectronic supplementary information (ESI) available: Supplementary figures contain TEM image of a single n-PBE, dynamic light scattering of n-PBEs, SEM image of n-PBEs, XRD pattern of n-PBEs, XPS spectra of n-PBEs in Fe 2p region, digital image of n-PBEs dispersed in different physiological solutions, biostability of n-PBEs, ABTS+· elimination effect of n-PBEs, O2 production performance of n-PBEs, hemolysis test of n-PBEs, and biodistribution of n-PBEs. See DOI: https://doi.org/10.1039/d2tb02661a

Chen, Xiaoying ; Dai, Chen ; et al.

In: Journal of materials chemistry.B, Jg. 11 (2023), Heft 9, S. 1881-1890

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Experimental and theoretical study of β-As2Te3 under hydrostatic pressurePACS: 31.15.A-, 61.05.cp, 62.50.-p, 64.30.Jk, 71.15.MbElectronic supplementary information (ESI) available: Rietveld refinements of sample #2 at ambient pressure; experimental HP-XRD patterns of sample #2 at selected pressures; Rietveld refinements similar pressure of sample #1 and #2; sequences of experimental HP-XRD patterns of sample #1 and #2; relaxed XRD pattern of sample #1; comparative of experimental XRD patterns of β-As2Te3 and α-As2Te3 at about 17.6 GPa; theoretical (PBE + D3) axial compressibilities and bulk modulus for isostructural β-As2Te3, α-Sb2Te3, and α-Bi2Te3vs. pressure; theoretical (PBE + D3) interlayer and intralayer distances for isostructural β-As2Te3, α-Sb2Te3 and α-Bi2Te3vs. pressure; theortical bond angle variance, quadratic elongation, and effective coordination number of some octahedrons; bader charges in β-As2Te3 including SOC; theoretical (PBE + D3) dielectric constants and average born effective charges of As and Te atoms; schematic view of the crystalline structure of α-As2Te3 of As2Te3 with β-Bi2Te3 at about 14 GPa. See DOI: https://doi.org/10.1039/d2tc03357g

Vilaplana, R. ; Gallego-Parra, S. ; et al.

In: Journal of materials chemistry.C, Jg. 11 (2023), Heft 3, S. 1037-1055

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Detailansicht für Treffer 4 öffnen

Physical insights into the ultralow lattice thermal conductivity and high thermoelectric performance of bulk LiMTe2 (M = Al, Ga)Electronic supplementary information (ESI) available: Convergence of κl, AIMD simulation at 800 K, phonon group velocities along the q-path, three phonon phase spaces at 800 K, cumulative lattice thermal conductivity at 800 K, charge carrier scattering rates at 300 K and 800 K, electronic band structure using the PBE functional including spin–orbit coupling. See DOI: https://doi.org/10.1039/d3tc02314a

Mandal, Sampad ; Sarkar, Pranab

In: Journal of materials chemistry.C, Jg. 11 (2023), Heft 40, S. 13691-13706

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Detailansicht für Treffer 5 öffnen

Penta-MP5 (M = B, Al, Ga, In) monolayers as high-performance photocatalysts for overall water splittingElectronic supplementary information (ESI) available: Lattice constants, cohesive energy, elastic constants, and structures after AIMD and phonon dispersion of Penta-MP5 monolayers. Electronic band structure dispersive curves of Penta-MP5 monolayers relative to the Fermi level at PBE and SHE levels. Partial DOS of Penta-MP5 monolayers. Stable stacking patterns and band structures of bilayer Penta-MP5. The total energy, VBM, and CBM in relation to the applied strain placed on Penta-MP5 monolayers. Adsorption configurations of water molecules on Penta-MP5 monolayers. Charge density difference of water molecules absorbed on Penta-MP5 monolayers. Gibbs free energy changes ΔG (eV) of intermediates in the OER on Penta-MP5 monolayers. Gibbs free energy changes in OER processes on Penta-GaP5 and Penta-InP5 monolayers. Computational details of solar-to-hydrogen (STH) efficiency, carrier mobility and Gibbs free energy change for Penta-MP5 monolayers. See DOI: https://doi.org/10.1039/d3cp02117c

Chen, Jiao ; Cai, Xinyong ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 35, S. 23819-23828

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Detailansicht für Treffer 6 öffnen

Prediction of a reservoir of N-rich high-energy density material at the Earth's mantleElectronic supplementary information (ESI) available: Detailed description of the formation enthalpies of H2O–N2 compounds relative to solid H2O and N2 at different pressures, the structural parameters of H2ON6 and H2ON10, the band structures (PBE and HSE06) and phonon dispersion at 100 GPa for H2ON6 and H2ON10, the MSD simulations, atomic trajectories and radial distribution functions at different conditions. See DOI: https://doi.org/10.1039/d3cp02247a

Yang, Kang ; Shi, Jingming ; et al.

In: Physical chemistry chemical physics, Jg. 25 (2023), Heft 30, S. 20281-20286

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Detailansicht für Treffer 7 öffnen

Glassy and liquid Sb2S3: insight into the structure and dynamics of a promising functional materialElectronic supplementary information (ESI) available: Raw diffraction patterns of Sb2S3, Raman spectrum of amorphous antimony, evolution of Raman spectra for Sb2S3 as a function of temperature, DFT Raman spectra of size-limited clusters, S–Sb–S bond angle distributions for DFT-optimized clusters, distributions of Sb–S interatomic distances in DFT-optimized clusters, diffraction data for glassy and liquid As2S3, comparison of FPMD modeling with standard PBE and hybrid PBE0 functionals, FPMD modeling of glassy As2S3 under high-pressure, fitting Sb–S partials with asymmetric functions, coordination distributions of sulfur and antimony, bond angle distributions in glassy and liquid Sb2S3, FPMD partial pair-distribution functions in g-Sb2S3 and g-As2S3, derived Sb and S diffusion coefficients plotted on the Arrhenius scale, and FPMD estimation of the semiconductor–metal (SC–M) transition temperature TSC–M for liquid Sb2S3. See DOI: https://doi.org/10.1039/d3tc00081h

Kassem, Mohammad ; Benmore, Chris J. ; et al.

In: Journal of materials chemistry.C, Jg. 11 (2023), Heft 14, S. 4654-4673

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Detailansicht für Treffer 8 öffnen

Janus β-PdXY (X/Y = S, Se, Te) materials with high anisotropic thermoelectric performanceElectronic supplementary information (ESI) available: AIMD at 300 K and 500 K, electronic properties at the PBE + SOC level of theories, PDOS, electronic transport, and thermoelectric ZT for the n-type Janus β-PdXY (X/Y = S, Se, Te) monolayers. See DOI: https://doi.org/10.1039/d2nr05483c

Jakhar, Mukesh ; Sharma, Raman ; et al.

In: Nanoscale, Jg. 15 (2023), Heft 12, S. 5964-5975

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Detailansicht für Treffer 9 öffnen

Scalable production of reduced graphene oxide via biowaste valorisation: an efficient oxygen reduction reaction towards metal-free electrocatalysisElectronic supplementary information (ESI) available: The linear sweep voltammetry (LSV) curves at different rpm before and after chronoamperometry studies (Fig. S1 and S2), the relative total energy of pyridinic N-G using the PBE/DNP method at different k-points (Fig. S3) and optimized geometries of the adsorption complexes composed of Q pyridinic N-G (Q = 1–3) and O or H2O (Fig. S4). See DOI: https://doi.org/10.1039/d2nj05082j

Shah, Asmita ; Singh, Harish ; et al.

In: New journal of chemistry, Jg. 47 (2023), Heft 3, S. 1360-1370

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Detailansicht für Treffer 10 öffnen

Accurate band gaps from exchange potentials designed from a cuspless hydrogen density-based exchange hole modelElectronic supplementary information (ESI) available: The band gaps of the PBE XC energy functional and GLLB-SC potential for TMDs and wide gap materials. Also, the band structure of Bi2Se3 and Bi2Te3 showing only the valence band and conduction band as obtained by using the PBE functional. See DOI: https://doi.org/10.1039/d1cp05425b

Patra, Abhilash ; Patra, Bikash ; et al.

In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 22, S. 13633-13640

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Detailansicht für Treffer 11 öffnen

Carbon-doped anatase titania nanoparticles: similarities and differences with respect to bulk and extended surface modelsElectronic supplementary information (ESI) available: Fig. S1–S3 show all C-doping sites investigated. Table S1 compiles the formation energy of C-doping in the anatase bulk phase. Table S2 lists the formation energies of C-doped titania nanoparticles of all investigated sites depicted in Fig. S1–S3. Finally, Table S3 lists the energy gap and energy orbitals (HOMO and LUMO) at PBE and PBEx density functionals. See DOI: https://doi.org/10.1039/d2cp02455a

Remesal, Elena R. ; Morales-García, Ángel

In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 35, S. 21381-21387

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Detailansicht für Treffer 12 öffnen

Dissociation of ammonia borane and its subsequent nucleation on the Ru(0001) surface revealed by density functional theoretical simulationsElectronic supplementary information (ESI) available: Relaxed configurations and relative energies of ammonia borane on the Ru(0001) surface calculated with PBE and vdw-D3 functionals; side and top views of relaxed geometries of ammonia borane on Ru(0001) surface; the configurations of the intermediate species in the dissociation process of ammonia borane on Ru(0001) surface; the electron density difference and the partial density of states of the intermediate on Ru(0001) surface; relaxed geometries and formation energies of chain-like, ring-shaped and honeycomb configurations of (BN)n (n = 1–12) clusters on Ru(0001) surface; band structures of free standing BN film, BN film on Ru(0001) and electron density difference of BN film on Ru(0001). See DOI: https://doi.org/10.1039/d1cp05957b

Li, Huanhuan ; Zhao, Ruiqi

In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 20, S. 12226-12235

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Detailansicht für Treffer 13 öffnen

Comparative density functional studies of BiMO3 polymorphs (M = Al, Ga, In) based on LDA, GGA, and meta-GGA functionalsElectronic supplementary information (ESI) available: An example of convergence tests of the energy differences between ferro- and paraelectric rhombohedral phases of BiAlO3 as a function of energy cutoff and k-points grids obtained within GGA-PBE and meta-GGA SCAN; tables with the energy differences between selected polymorphs of BiMO3 (M = Al, Ga, In) calculated within various XC functionals for different VASP settings; tables with the structural data and ferroelectric polarizations of orthorhombic Pna21 phase of BiMO3 obtained with and without taking into account the non-spherical contributions from the gradient corrections inside the PAW spheres and relaxed from different initial structures; table with the references to crystallographic data used in this work as a starting point for structure optimization. See DOI: https://doi.org/10.1039/d2nj03258a

Płowaś-Korus, Iwona ; Kaczkowski, Jakub

In: New journal of chemistry, Jg. 46 (2022), Heft 32, S. 15381-15391

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Detailansicht für Treffer 14 öffnen

Edge stabilities, properties and growth kinetics of graphene-like two dimensional monolayers composed with Group 15 elementsElectronic supplementary information (ESI) available: Tests of other possible basic edges; relaxed geometries of free-standing and Au(111)-surface supported triangular P flakes; chemical potential of hydrogen as a function of temperature and partial pressure; formation energies of β-P NRs calculated with PBE and vdw-D3 functionals, phonon band dispersions and densities of vibrational states of β-P NRs terminated with ZZ and ZZ(a) edges; edge energy and charge distribution comparisons between graphene and β-structured Group 15 elements; charge distributions on possible stable edges of bare and H-terminated P and Bi; possible atomistic structures, the binding energy and free energy in the growth of ZZ(a) and AC(a) edges of β-P films; band structures and density of states of monolayer β-P films; electronic and magnetic properties of β-P nanoribbons constructed with different bare edges. See DOI: 10.1039/d1cp05742a

Zhao, Ruiqi ; Wei, Xue ; et al.

In: Physical chemistry chemical physics, Jg. 24 (2022), Heft 5, S. 3348-3356

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Detailansicht für Treffer 15 öffnen

Translational dependence of the geometry of metallic mono- and bilayers optimized on semi-ionic supports: the cases of Pd on γ-Al2O3(110), monoclinic ZrO2(001), and rutile TiO2(001)Electronic supplementary information (ESI) available: Pd–O bond lengths in the bilayer Pd32(111) slabs at m-ZrO2(001) (Table S1, Fig. S2), complete data about with total energies (Utot, Uox) and UPd values at the PBE and PBE-D3 levels (Table S2), the geometries of single Pd atoms (Fig. S1a–c, g and h), monolayers (Fig. S1d and e and S3a–c), and bilayers (Fig. S1f) at γ-Al2O3(110) (Fig. S1g), TiO2(001) (Fig. S1a–c and S3a–c), and m-ZrO2(001) (Fig. S1h). Simulation steps of water dissociation at rutile can be visualized using the 'H2O_dissociation_rutile_TiO2.xyz' file and wxMacMolPlt software. See DOI: 10.1039/d1ce01365c

Rybakov, A. A. ; Larin, V. A. ; et al.

In: CrystEngComm, Jg. 24 (2022), Heft 1, S. 143-155

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Detailansicht für Treffer 16 öffnen

A new crystal family of GaNGeC quaternary compounds including direct band gap semiconductors and metalsElectronic supplementary information (ESI) available: Fig. S1 shows the total energy per atom as a function of volume per atom. Fig. S2 shows the pressure as a function of volume per atom. Table S1 shows the fractional coordinates of the atom in the primitive cell. Fig. S3–S10 show the atom-resolved projected phonon dispersions. Fig. S11–S16 show the optical absorption coefficient (α(ω)). Fig. S17–S25 show PBE, SCAN, and HSE06 band structures. See DOI: 10.1039/d0ma00844c

Lou, Ping ; Lee, Jin Yong

In: Materials advances, Jg. 2 (2021), Heft 10, S. 3420-3425

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Detailansicht für Treffer 17 öffnen

Phase-structure-dependent Na ion transport in yttrium-iodide sodium superionic conductor Na3YI6Electronic supplementary information (ESI) available: Structural information of Na3YI6 with different phase structures; crystal structures of c2-Na3YI6 and c2m-Na3YI6; electronic band structures calculated by PBE and HSE06 hybrid functionals; mean square displacements at different temperature; Na probability distribution. See DOI: 10.1039/d1ta08086e

Huang, He ; Wu, Hong-Hui ; et al.

In: Journal of materials chemistry.A, Jg. 9 (2021), Heft 46, S. 26256-26265

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Detailansicht für Treffer 18 öffnen

Metal phosphide CuP2 as a promising thermoelectric material: an insight from a first-principles studyElectronic supplementary information (ESI) available: Figures for comparison of phonon dispersions calculated using 2 × 2 × 2 and 3 × 3 × 3 supercells, SCP dispersion curves at different temperatures, lattice thermal conductivity as a function of the q-point mesh, average phonon lifetime τ3rd and group velocity vg, electronic band structures computed with and without the SOC effect, the convergence test of estimating ZT according to the size of the k-point mesh, comparison of ZT calculated with the PBE and mBJ functionals or with various relaxation times for CuP2. See DOI: 10.1039/d1nj03624f

Jong, Un-Gi ; Ri, Chol-Hyok ; et al.

In: New journal of chemistry, Jg. 45 (2021), Heft 46, S. 21569-21576

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Detailansicht für Treffer 19 öffnen

Single non-noble metal atom doped C2N catalysts for chemoselective hydrogenation of 3-nitrostyreneElectronic supplementary information (ESI) available: The structures and electronic properties of M-C2N materials, adsorption energies of 3-nitrostyrene on M-C2N, H2 cleavage on high-spin and low-spin Mn–C2N, and the comparison of H2 dissociation by PBE and PBE-D3 methods. See DOI: 10.1039/d1cp03858c

Huang, Huaquan ; Jian, Changping ; et al.

In: Physical chemistry chemical physics, Jg. 23 (2021), Heft 45, S. 25761-25768

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Detailansicht für Treffer 20 öffnen

Theoretical study on the anisotropic photo-induced carrier mobilities in layered double hydroxide-based photocatalystsElectronic supplementary information (ESI) available: Schematic illustration of internal reorganization energy, relationship between the transfer integral and interlayer distance in the Mg2Al–Cl-LDH cluster, optimized geometries of M2M′-LDH cluster models, band structures of Mg2Cr–Cl-LDH, Co2Al–Cl-LDH, Co2Cr–Cl-LDH, Ni2Al–Cl-LDH, Ni2Cr–Cl-LDH, and Zn2Cr–Cl-LDH at the level of PBE, experimental and calculated (with and without van der Waals correction) lattice parameters for M2M′–Cl-LDHs, structural information for Mg2Al–Cl-LDH cluster models with different sizes and M2M′-LDH cluster models, band gap energies, work functions, valence band maximum, and conduction band minimum for M2M′–Cl-LDHs under lattice dilation and compression in the x and y directions. The optimized geometries of models in this work can be found in the form of pdb and cif. The raw data, including but not limited to the energies, geometries, and frequencies, can be acquired from the corresponding author (xsm713@sina.com, Si-MinXu@mail.buct.edu.cn, and Si-MinXu@nankai.edu.cn) (S.-M. Xu). See DOI: 10.1039/d1ta05288h

Chen, Zi-Ru ; Zhu, Yu-Quan ; et al.

In: Journal of materials chemistry.A, Jg. 9 (2021), Heft 36, S. 20466-20482

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