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Alkali Metals

Alkali Metals

Group 1 elements are soft and shiny metallic solids. They are malleable, ductile, and good conductors of heat and electricity. The melting points of the alkali metals are unusually low for metals and decrease going down the group, while the density increases going down the group with the exception of potassium (Table 1).
Table 1: Properties of the alkali metals

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Molecular and Ionic Solids

Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...

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Interfacial Electrochemical Methods: Overview

Interfacial electrochemical methods focus on the phenomena occurring at the boundary between an electrode and a solution, as opposed to bulk methods that concentrate on the solution's overall properties. These interfacial methods are classified as either static or dynamic based on the presence of a nonzero current in the electrochemical cell and the consistency of analyte concentrations. Static methods, such as potentiometry, measure the cell's potential without any significant current...

Fermi Level Dynamics

Fermi Level Dynamics

The vacuum level denotes the energy threshold required for an electron to escape from a material surface. It is usually positioned above the conduction band of a semiconductor and acts as a benchmark for comparing electron energies within various materials.
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Tuning Oxide Properties by Oxygen Vacancy Control During Growth and Annealing

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Computing the Fukui Function in Solid-State Chemistry: Application to Alkaline Earth Oxides Bulk and Surfaces.

M L Cerón¹, T Gomez², M Calatayud³

¹Facultad de Ingenierı́a, Universidad Finis Terrae, Av. Pedro de Valdivia 1509, Providencia, Santiago, Chile.

The Journal of Physical Chemistry. A

|March 13, 2020

Summary

This study introduces a new computational method for calculating Fukui functions (FFs) in extended systems like solids. This approach enhances the understanding of electron transfer reactivity in materials, particularly in alkaline earth oxides.

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Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Growth and Electrostatic/chemical Properties of Metal/LaAlO3/SrTiO3 Heterostructures

Published on: February 8, 2018

Area of Science:

Computational chemistry
Materials science
Solid-state physics

Background:

Fukui functions (FFs) are crucial for predicting chemical reactivity, especially electron transfer.
Their application to extended systems (solids) is limited due to computational challenges.
Existing methods for FF evaluation in solids using density functional theory (DFT) with periodic boundary conditions are often inaccurate.

Purpose of the Study:

To address the scarcity of Fukui function analysis in extended systems.
To propose and validate a novel computational method for evaluating FFs in solids.
To investigate the reactivity of alkaline earth oxides using the improved FF analysis.

Main Methods:

Comparison of existing Fukui function evaluation approaches for solids.
Development of a new method based on the interpolation of partially charged systems.
Application of the new method to alkaline earth oxides (MgO, CaO, SrO, BaO).

Main Results:

The proposed method mitigates common problems in FF evaluation for solids.
Demonstrated a robust way to analyze the reactivity of alkaline earth oxides.
Identified higher reactivity of surface oxygen sites compared to bulk sites in these oxides.

Conclusions:

The new interpolation method provides a more accurate way to calculate FFs for extended systems.
This work opens avenues for applying FF analysis to a wider range of solid materials.
Enhanced understanding of surface reactivity in alkaline earth oxides is achieved.