Density Functional Theory Calculations of Alkali Metal (Li, Na, and K) Graphite Intercalation Compounds

2013 ◽  
Vol 118 (1) ◽  
pp. 16-19 ◽  
Author(s):  
Yasuharu Okamoto
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Intercalation Compounds ◽  
Functional Theory ◽  
Graphite Intercalation Compounds ◽  
Graphite Intercalation

Density Functional Theory of Interplane Cohesion in Graphite and Graphite Intercalation Compounds

1982 ◽  
Vol 20 ◽  
Author(s):  
D.P. Divincenzo ◽  
E.J. Mele
Keyword(s):  
Density Functional Theory ◽  
Binding Energy ◽  
Qualitative Agreement ◽  
Density Functional ◽  
Intercalation Compounds ◽  
Functional Theory ◽  
Graphite Intercalation Compounds ◽  
Lattice Constants ◽  
Pure Graphite ◽  
Graphite Intercalation

ABSTRACTWe employ density functional theory to study structural energies in pure graphite, Li-graphite, and K-graphite. Qualitative agreement with experiment is obtained for the carbon plane binding energy, lattice constants, compressibilities, and in-plane alkali-alkali potentials.

Are phosphide nano-cages better than nitride nano-cages? A kinetic, thermodynamic and non-linear optical properties study of alkali metal encapsulated X12Y12 nano-cages

2016 ◽  
Vol 4 (46) ◽  
pp. 10919-10934 ◽  
Author(s):  
Khurshid Ayub
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Density Functional ◽  
Stability Boundary ◽  
Density Functional Theory Calculations ◽  
Boundary Crossing ◽  
Functional Theory ◽  
Non Linear ◽  
Linear Optical Properties ◽  
Better Than

Density functional theory calculations have been performed for alkali metal encapsulated X12Y12 nano-cages (X = B, Al and Y = N, P) to evaluate their stability, boundary crossing barriers and optical (linear and non-linear) properties.

scholarly journals Hydrogen storage in Li, Na and Ca decorated and defective borophene: a first principles study

RSC Advances ◽  
2018 ◽  
Vol 8 (37) ◽  
pp. 20748-20757 ◽  
Author(s):  
Sandip Haldar ◽  
Sankha Mukherjee ◽  
Chandra Veer Singh
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Hydrogen Storage ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
First Principles Study ◽  
Comprehensive Study

Herein, we present a comprehensive study of H2 storage in alkali metal decorated and defect containing 2D borophene using density functional theory calculations..

scholarly journals Alkali metal adsorption on metal surfaces: new insights from new tools

2021 ◽  
Author(s):  
Arjun Raghavan ◽  
Louie Slocombe ◽  
Alexander Spreinat ◽  
David J. Ward ◽  
William Allison ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Alkali Metal ◽  
Metal Surfaces ◽  
Density Functional ◽  
Spin Echo ◽  
Density Functional Theory Calculations ◽  
Adsorption Site ◽  
Metal Adsorption ◽  
Functional Theory

A combined study of density functional theory calculations and 3He spin echo spectroscopy, finds sodium to change adsorption site on Ru(0001), from hollow to top, as the coverage is reduced.

Sign in / Sign up

Export Citation Format

Share Document