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Questions tagged [transition-metals]

Questions relating to transition metals.

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Exploring the Impact of Transition Metal Doping Percentage on Hydrogen Evolution Reaction Catalysis in Transition Metal Dichalcogenides using DFT

Transition metal dichalcogenides (TMDCs) are extensively researched for their efficiency as catalysts in the hydrogen evolution reaction (HER). I aim to employ Density Functional Theory (DFT) to ...
Joyal sunny's user avatar
4 votes
0 answers
45 views

What is the physical significance of $d_{x^2-y^2}$ or $d_{z^2}$ contributing in $t_{2g}$ levels?

In crystal field theory, we know that when a transition metal is surrounded by ligands (let octahedral symmetry), five fold degeneracy of $d$ orbitals lift up and split into triply degenrate $t_{2g}$ ...
Kratos1611's user avatar
2 votes
1 answer
96 views

How do I determine the charge and spin multiplicity of a system?

I have a compound (5c from here) as below which I wish to optimize in ORCA. However, I am not sure what is its charge and multiplicity. This is an Ir(III) complex. Iridium has a valence configuration ...
farmaceut's user avatar
6 votes
1 answer
176 views

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 ...
Jaafar Mehrez's user avatar
3 votes
0 answers
134 views

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 ...
Kamal Nassar's user avatar
5 votes
1 answer
144 views

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 ...
Everson Gomes's user avatar
5 votes
0 answers
80 views

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 ...
M_Fisher's user avatar
  • 631
10 votes
1 answer
112 views

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}...
jayjay's user avatar
  • 201
2 votes
0 answers
85 views

Database of surface electronic structure [closed]

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 ...
Jack's user avatar
  • 2,057
6 votes
0 answers
71 views

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 ...
O2_AC's user avatar
  • 171
11 votes
3 answers
864 views

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 ...
DJA's user avatar
  • 851
2 votes
1 answer
49 views

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 ...
DJA's user avatar
  • 851
6 votes
2 answers
686 views

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 ...
DJA's user avatar
  • 851
9 votes
1 answer
515 views

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 ...
Carmen González's user avatar
7 votes
0 answers
80 views

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 ...
Carmen González's user avatar
8 votes
2 answers
240 views

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 ...
uhoh's user avatar
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8 votes
0 answers
87 views

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 ...
Atom's user avatar
  • 1,085
11 votes
1 answer
123 views

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 ...
Chi Kou's user avatar
  • 5,833
11 votes
2 answers
431 views

What do we mean by spin-splitting energy?

What is the meaning of spin-splitting energy as described here?
Chi Kou's user avatar
  • 5,833
14 votes
2 answers
982 views

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 ...
Tristan Maxson's user avatar
18 votes
1 answer
951 views

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 ...
jw_'s user avatar
  • 405
14 votes
2 answers
3k views

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 ...
Lenoir's user avatar
  • 149
10 votes
1 answer
83 views

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 ...
Tristan Maxson's user avatar
10 votes
0 answers
93 views

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...)...
Charlie A's user avatar
  • 411
19 votes
1 answer
550 views

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 ...
Andrew Rosen's user avatar
  • 7,391
11 votes
1 answer
244 views

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 ...
Anibal Bezerra's user avatar
12 votes
2 answers
409 views

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 ...
Tina Goldstein's user avatar
8 votes
1 answer
148 views

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 ...
livars98's user avatar
  • 2,496
17 votes
2 answers
461 views

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 ...
Carmen González's user avatar
15 votes
2 answers
2k views

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-...
anneb101's user avatar
  • 995
14 votes
2 answers
238 views

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?
Debasish Mandal's user avatar
15 votes
1 answer
337 views

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. ...
Camps's user avatar
  • 23.4k
14 votes
2 answers
180 views

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 ...
Verktaj's user avatar
  • 2,731
17 votes
1 answer
195 views

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 ...
nathanielng's user avatar