Questions tagged [transition-metals]

Questions relating to transition metals.

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7
votes
1answer
45 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 ...
12
votes
0answers
102 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 ...
8
votes
0answers
67 views

Why are the optical properties of Aluminium so hard to determine?

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 ...
10
votes
1answer
108 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 ...
8
votes
1answer
81 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 ...
15
votes
2answers
207 views

Berry's curvature and magnetic moment (transition metal dichalcogenides)

I am studying the transition metal dicalcogenides and one of the applications that these materials have is their use in valleytronics. Valleytronics is related to the magnetic moment, Berry curvature, ...
12
votes
2answers
312 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-...
12
votes
2answers
70 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?
15
votes
1answer
131 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. ...
14
votes
2answers
94 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 ...
14
votes
1answer
52 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 ...