Density functional theory of alkali metals at the IL/graphene electrochemical interface

2022 ◽  
Vol 156 (1) ◽  
pp. 014706
Author(s):  
H. Montes-Campos ◽  
A. Rivera-Pousa ◽  
T. Méndez-Morales
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Metals ◽  
Functional Theory ◽  
Electrochemical Interface

scholarly journals Crossover from metal to insulator in dense lithium-rich compound CLi4

2016 ◽  
Vol 113 (9) ◽  
pp. 2366-2369 ◽  
Author(s):  
Xilian Jin ◽  
Xiao-Jia Chen ◽  
Tian Cui ◽  
Ho-kwang Mao ◽  
Huadi Zhang ◽  
...  
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Fermi Surface ◽  
Density Functional ◽  
Alkali Metals ◽  
Alkaline Earth ◽  
Density Functional Theory Calculations ◽  
Alkaline Earth Metals ◽  
Functional Theory ◽  
Surface Filling

At room environment, all materials can be classified as insulators or metals or in-between semiconductors, by judging whether they are capable of conducting the flow of electrons. One can expect an insulator to convert into a metal and to remain in this state upon further compression, i.e., pressure-induced metallization. Some exceptions were reported recently in elementary metals such as all of the alkali metals and heavy alkaline earth metals (Ca, Sr, and Ba). Here we show that a compound of CLi4 becomes progressively less conductive and eventually insulating upon compression based on ab initio density-functional theory calculations. An unusual path with pressure is found for the phase transition from metal to semimetal, to semiconductor, and eventually to insulator. The Fermi surface filling parameter is used to describe such an antimetallization process.

scholarly journals Graphite as A Hydrogen Storage in Fuel Cell System: Computational Material Study for Renewable Energy

2017 ◽  
Vol 17 (2) ◽  
pp. 103
Author(s):  
Rahmat Gunawan ◽  
Cynthia Linaya Radiman ◽  
Muhamad Abdulkadir Martoprawiro ◽  
Hermawan K. Dipojono
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Storage ◽  
Density Functional ◽  
Alkali Metals ◽  
Correlation Energy ◽  
Atomic Orbital ◽  
Hydrogen Gas ◽  
Basis Set ◽  
Functional Theory ◽  
Orbital Contribution

The Hydrogen storage based-graphite materials have been investigated theoretically via Density Functional Theory (DFT) approach. The native graphite was compared to the modified graphite, namely the intercalation graphite (GICs, graphite intercalated compounds). Here the GICs was intercalated by alkali metals (Li, Na and K). The electronic structures, energetics and atomic orbital contributions of hydrogen-graphite system, GICs, and hydrogen-GICs were studied by calculation approach of gradient corrected PBE (Perdew-Burke-Ernzerhof) for recovery of exchange-correlation energy. The calculation was supported by using basis set of the plane waves whereas the computation of electron-core by using Ultrasoft Vanderbilt pseudopotential. The computational calculation provides four main studies i.e. molecular geometry relaxation, determination of electronic bands structure of energy, energy state density (DOS) and atomic orbital contribution by charge density differences.Keywords: Density Functional Theory, hydrogen gas, graphite intercalated material

scholarly journals Electronic And Nonlinear Optical Features of Inorganic Ga12N12 Nanocage Decorated With Alkali Metals (Li, Na and K)

2021 ◽  
Author(s):  
Azadeh Jamshidi ◽  
Zeinab Biglari
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Alkali Metals ◽  
Nonlinear Optical ◽  
Interaction Energies ◽  
First Hyperpolarizability ◽  
Negative Interaction ◽  
Functional Theory ◽  
Nlo Properties ◽  
Homo Lumo

Abstract The effect of alkali metals (Li, Na and K) interaction on the nonlinear optical response (NLO) of Ga12N12 nanocage has been performed using density functional theory (DFT) calculations. The results show that the exo-M@Ga12N12 structures are energetically favorable with negative interaction energies in the range of ‒1.50 to ‒2.28 eV. The electronic properties of decorated structures are strongly sensitive to interaction with the alkali metals. The HOMO-LUMO gap of Ga12N12 is reduced by about 70% due to the decoration with alkali metals. It is obtained that the adsorption of alkali metals over the tetragonal ring of Ga12N12 nanocage remarkably enhances the first hyperpolarizability up to 6.5×104 au. The results display that decorating Ga12N12 nanocage with alkali metals can be introduced it as a novel inorganic nanomaterial with significant NLO properties.

THEORETICAL EVIDENCE FOR UNUSUAL BONDING GEOMETRY AND PHASE TRANSITIONS OF Na ON Al(001)

1994 ◽  
Vol 01 (02n03) ◽  
pp. 213-219 ◽  
Author(s):  
C. STAMPFL ◽  
J. NEUGEBAUER ◽  
M. SCHEFFLER
Keyword(s):  
Phase Transition ◽  
Density Functional Theory ◽  
Phase Transitions ◽  
Density Functional ◽  
Alkali Metals ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Island Formation ◽  
Low Concentration ◽  
Theoretical Evidence

We performed density-functional theory calculations for Na on Al(001) for various coverages from a very low concentration up to a monolayer. From the results we predict that for low coverages the Na atoms occupy on-surface hollow sites which is the stable geometry, but for higher coverages this is only metastable; the stable geometry is reached through a phase transition to a condensed c(2×2) structure where the Na atoms are in surface substitutional sites (contrary to previously suggested models). The mechanism which actuates the island formation with a substitutional geometry is described and the differences to the substitutional adsorption of alkali metals on Al(111) are discussed.

The Li-adsorbed C(100)-(1x1):O Diamond Surface

2011 ◽  
Vol 1282 ◽  
Author(s):  
Kane M. O’Donnell ◽  
Tomas L. Martin ◽  
Neil A. Fox ◽  
David Cherns
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Density Functional ◽  
Alkali Metals ◽  
Diamond Surface ◽  
Large Shift ◽  
Functional Theory ◽  
Vacuum Microelectronic ◽  
Monolayer Coverage

ABSTRACTThis paper presents density functional theory results for the Li-adsorbed C(100)-(1x1):O system. Previously it has been shown that at a single monolayer coverage, the binding energy for Li on oxygenated C(100) diamond is substantially higher than that of heavier alkali metals, while at the same time, the presence of the lithium generates a large shift in the diamond workfunction. The system is therefore promising for electronics applications involving diamond. Here, further calculations are presented showing that additional Li atoms above 1ML coverage are far less strongly bound, suggesting the 1ML surface is the most useful for vacuum microelectronic applications.

Doping effects on the geometric and electronic structure of tin clusters

2019 ◽  
Vol 21 (44) ◽  
pp. 24478-24488 ◽  
Author(s):  
Martin Gleditzsch ◽  
Marc Jäger ◽  
Lukáš F. Pašteka ◽  
Armin Shayeghi ◽  
Rolf Schäfer
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Functional ◽  
Beam Deflection ◽  
Functional Theory ◽  
Doping Effects ◽  
Depth Analysis ◽  
Trajectory Simulations

In depth analysis of doping effects on the geometric and electronic structure of tin clusters via electric beam deflection, numerical trajectory simulations and density functional theory.

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