I am looking for ab initio methods that can estimate Electron Affinity from a material. Is there any methodology, or software that can calculate it? Quantum Espresso? Gaussian?
Dear Ricardo Tadeu Maia,
You may want to look over the following data below:
Ab initio MCDHF calcula, ions of the In and Tl electron affinities and their isotope shifts
https://www.researchgate.net/publication/349620744_Ab_initio_MCDHF_calculations_of_the_In_and_Tl_electron_affinities_and_their_isotope_shifts
_____
_____
Ab initio calculations of electron affinity and
ionization potential of carbon nanotubes
Combining ab initio all-electron and plane wave pseudopotential calculations we have studied the electron affinity (EA) and the ionization potential
(IP) of (5,5) and (7,0) single wall carbon nanotubes. The role played by finite size
effects and nanotube termination have been analyzed comparing hydrogen passivated and no passivated nanotubes of different lengths. We show that the EA and the IP are determined by the interplay between the quantum confinement due to the nanotube finite length and the charge accumulation on the edges due to its finiteness. The band structure, EA and IP of carbon nanotube arrays have also been studied. We show that in this case the EA and the IP are also controlled by the array density.
https://studylib.net/doc/8274283/ab-initio-calculations-of-electron-affinity-and-ionizatio...?ysclid=la7jeh3an0449528305
_____
_____
Ab initio quantum chemistry methods
https://en.wikipedia.org/wiki/Ab_initio_quantum_chemistry_methods
_____
_____
Electron Affinity
TABLE OF CONTENTS
- What is Electron Affinity
- How to Find Electron Affinity
- Electron Affinity Chemical Equation and Example
- What are the Observed Periodic Trends in Electron Affinity
- Electron Affinity and Electronegativity
- Second Electron Affinity
- FAQs
What is Electron Affinity
The electron affinity is defined as the amount of energy released per mole when an electron is added to a neutral atom. It is the opposite of ionization energy [1-4].
How to Find Electron Affinity
The electron affinity is generally challenging to determine. However, it is measured for atoms in which the molecule is in a gaseous state. The reason is that, in a gaseous state, the atoms are adequately separated, and their energy levels are not affected by other atoms. The Born-Haber cycle is used to determine its value indirectly. The electron affinity is represented by the symbol EA and has the energy unit kJ/mol [1,2].
https://www.chemistrylearner.com/the-periodic-table/electron-affinity
_____
_____
- Badges
- Science topic
- Similar topics
- Biological Science
- Biochemistry
- Biochemical Techniques
- Analytical Chemistry
- pH