Questions tagged [transition-metals]
Questions relating to transition metals.
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Modeling techniques for simulating the electronic and structural properties of Transition Metal Dichalcogenide nanotubes
Dear Matter Modeling Stack Exchange community,
I am currently working on calculating the electronic and structural properties of Transition Metal Dichalcogenide (TMD) nanotubes using DFT, with a ...
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Quantum Espresso optimization calculation not converging
I have been trying to optimize the geometry of a copper based metal halide perovskite. I opened the CIF file using BURAI GUI and generated the VC-RELAX input file.
I have increased the steps to be 200 ...
- 31
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How to model a doped surface?
I want to start studying some single-atom catalysts doping with a transition metal. However, I do not what protocol I should follow.
Based on the articles that I read, I should dope my surface only ...
- 575
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d-d transitions in materials with transition metals in DFT
While reading the literature on the absorption spectra of materials from the MPX3 group (M= Mn,Ni,Co, Fe; layered antiferromagnets) I come across expressions such as d-d transitions, which are visible ...
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Correlation tables between irreps for f orbitals
I want to define occupied orbitals in terms of IRREPs for tungsten which has f orbitals. The highest possible point group for $\ce{WF2}$ in MOLPRO is $D_{2\mathrm h}...
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Database of surface electronic structure
I'd like to compare my simulation result of a TiO2-110 surface's electronic structure, but all the literature shows too many different results, so I'd like to look for a database for surface ...
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Confused by NBO output, due to missing bonds [closed]
I'm about to do an NBO analysis to evaluate bond characteristics in a novel transition-metal complex.
As I have never done anything like that, I tried to understand the basic output for an octahedral ...
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3
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Why is it so hard to find the ground state of molecules with d-block or f-block elements?
Based on some of my previous reading and questions that I have asked I am aware that determining the ground state electronic configuration for molecules containing d-block elements theoretically is ...
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Determining the geometry of UOx and WOx for (x=1-3)
Is there a way to work out the geometries for the $\ce{UO_x}$ and $\ce{WO_x}$ species for ($x=1-3$).
I know that deducing the multiplicity (the number of unpaired electrons) in d and f block ...
- 841
6
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2
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How to find out the multiplicities of molecules containing d and f block species?
I know that the U atom has four unpaired electrons. Therefore it has a total spin S of 2. This means its multiplicity is 2S+1 = 5.
Now consider a complicated molecule such as $UF_6$. In theory all I ...
- 841
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Quantum confinement of transition metal dichalcogenides (TMDs)
TMDs (transition metal dichalcogenides) are materials that can have a layered structure. When moving from bulk to monolayers, the bandgap changes from indirect to direct according to the image (DFT to ...
- 1,753
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Can the anomalous Hall effect only be applied to magnetic materials? [closed]
As I understand the anomalous Hall effect, in materials with a strong spin-orbit coupling, the intrinsic deflection effect is dominant over the side jump and skew scattering effects. In the intrinsic ...
- 1,753
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Can the color of gold metal be reproduced by modeling only the conduction electron band structure, or do atomic absorption lines contribute?
@JohnCuster's answer to Why is gold golden? is based on the band structure of the delocalized conduction electrons in gold, whereas other answers there tend to support the "Gold is gold due to ...
- 1,894
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Band unfolding for magnetic systems [closed]
I'm trying to study the electronic structure of a 1D antiferromagnetic (in which the spin is associated with copper atoms) system, via spin-polarized calculations.
The unit cell dimensions are ...
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Can crystal field splitting energy or spin-splitting energy be detected in a density-of-states plot? How?
What are the signs (if any) in DOS plots that tell us whether we have a big or small crystal-field splitting energy, or spin-splitting energy? I already asked and got an answer to: What do we mean by ...
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What do we mean by spin-splitting energy?
What is the meaning of spin-splitting energy as described here?
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Hubbard U correction for Copper
I am reviewing some information in the Materials Project and notice that they do not use DFT+U to model copper oxides. Since the methodology for fitting U is largely based on the 2006 Ceder paper, I ...
- 10.8k
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Does DeepMind's new protein folding software (AlphaFold) also work well for metalloproteins (proteins with metal cofactors)?
(1) Commonly, the metal is at the active site which needs the most prediction precision.
(2) Typically, there is only one (or a few) metals in a protein, which contains far more other atoms. So, the ...
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How many spin states do Cu+ and Cu2+ have and why?
I know an electron can have two spin states, "spin up" and "spin down", but recently I was asked how many spin states do $\ce{Cu^+}$ and $\ce{Cu^{2+}}$ have, and why? Does anyone ...
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DFT+U Values from Reference Formation Energies
I would like to calculate some DFT+U values for a few elements (Fe, Co, Ni, Cu, Zn?) and am attempting to take the approach from the Ceder 2006 paper. Where does the Ceder paper take its experimental ...
- 10.8k
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Converge number of layers of atoms or number of unit cells for adsorption calculations? [closed]
I'm trying to calculate the adsorption energies of various adsorbates on Fe2O3 surfaces (although, with there being many possible surfaces for Fe2O3 it is quite complex, but that's for another time...)...
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Promising functionals for transition metal chemistry
I'm looking to get your opinions on the most promising density functionals to use for thermochemistry and kinetics of transition metal complexes. However, as eloquently laid out by Tom Manz on this ...
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Are there any other options beyond increasing the k-sampling and the number of unoccupied bands, to achieve better results?
I am trying to determine the optical properties of bulk Aluminium and related alloys using Quantum ESPRESSO. I am using both the epsilon.x and the simple.x modules to get wavelength-dependent ...
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Predicting magnetic moment of a metal complex computationally
Recently, for entrance exams, I have been dealing with a lot of weird compounds. One of them is $\ce{K3[Mn(CN)6]}$.
The objective was to predict the magnetic moment of the above complex.
I predict ...
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Physical origin for higher bandgaps when going from bulk to few-layers
This is a trend that's observed in most materials that I've observed. When you go from bulk to monolayer, the bandgap of the material increases: this is true for commonly studied materials like ...
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Berry's curvature and magnetic moment in TMDCs
I am studying the transition metal dichalcogenides (TMDCs) and one of the applications that these materials have is their use in valleytronics. Valleytronics is related to the magnetic moment, Berry ...
- 1,753
15
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Total spin and/or multiplicity for transition metal ions?
I am trying to input various charge states of various transition metal ion species into DFT calculations. The program requires an input of multiplicity = 2*(total spin) + 1.
I have an undergraduate-...
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Spin State of Transition Metal complex
What are the best possible methods and available software to compute the spin-state energetics of transition metal complexes?
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What are good basis sets and functionals for Ni, Cd and Pb?
I will setup a single point energy calculation using Gaussian for a system containing atoms of B-N-Ni, B-N-Pb and B-N-Cd.
The system are slabs of boron-nitride [1,2] interacting with those metals.
...
- 22.3k
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Appropriate functionals for prediction of NMR spectra of transition metal compounds
In line with this question, I'm looking for suitable functionals for transition metal compounds with organic ligands to predict NMR spectra. Also, I'd like some guidelines about how to choose ...
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Is there a way to obtain solution-phase dielectric constants?
I wish to calculate solution-phase dielectric constants (required for a Monte-Carlo model) for CoCl$_2$ and TaS$_2$ dissolved in DMF.
Is it possible to estimate these constants from the solid-state ...
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