scholarly journals Predicting density functional theory total energies and enthalpies of formation of metal-nonmetal compounds by linear regression

2016 ◽  
Vol 93 (8) ◽  
Author(s):  
Ann M. Deml ◽  
Ryan O’Hayre ◽  
Chris Wolverton ◽  
Vladan Stevanović
Keyword(s):  
Density Functional Theory ◽  
Linear Regression ◽  
Density Functional ◽  
Enthalpies Of Formation ◽  
Functional Theory ◽  
Total Energies

scholarly journals Lattice Location of Deuterium in Plasma and Gas Charged Mg Doped GaN

1999 ◽  
Vol 595 ◽  
Author(s):  
W. R. Wampler ◽  
J. C. Barbour ◽  
C. H. Seager ◽  
S. M. Myers ◽  
A. F. Wright ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Gas Phase ◽  
Density Functional ◽  
Lattice Relaxation ◽  
Functional Approach ◽  
Functional Theory ◽  
Ion Channeling ◽  
Total Energies ◽  
Lattice Locations ◽  
Mg Doped

AbstractWe have used ion channeling to examine the lattice configuration of deuterium in Mg doped GaN grown by MOCVD. The deuterium is introduced by exposure to gas phase or ECR plasmas. A density functional approach including lattice relaxation, was used to calculate total energies for various locations and charge states of hydrogen in the wurtzite Mg doped GaN lattice. Results of channeling measurements are compared with channeling simulations for hydrogen at lattice locations predicted by density functional theory.

Density Functional Theory Studies of Electronic Structures and Hyperfine Interactions of Muonium in Imidazole

2015 ◽  
Vol 749 ◽  
pp. 134-138 ◽  
Author(s):  
Pek Lan Toh ◽  
Shukri Sulaiman ◽  
Mohamed Ismail Mohamed Ibrahim ◽  
Lee Sin Ang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structures ◽  
Density Functional ◽  
Hyperfine Interactions ◽  
Geometry Optimization ◽  
Optimization Procedure ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Total Energies ◽  
Structure Calculations

We carried out ab initio electronic structure calculations in the frameworks of the Density Functional Theory (DFT) to study the electronic structures and hyperfine interaction of muonium (Mu) in imidazole (C3H4N2) and 1–methylimidazole (CH3C3H3N2). The local energy minima and hyperfine interactions of the Mu trapped at the three studies sites were determined by performing geometry optimization procedure. The results show the total energies for all three studied sites are close to one another. The Mu hyperfine interactions were also determined, with the corresponding values vary from 343.00 MHz to 471.28 MHz for the imidazole–Mu cluster, and from 380.21 MHz – 465.57 MHz to 475.93 MHz for the cluster of 1–methylimidazole–Mu, respectively.

STABILITY ANALYSIS OF SMALL COPPER NANOCLUSTERS

2012 ◽  
Vol 11 (01) ◽  
pp. 1250006
Author(s):  
PRABODH SAHAI SAXENA ◽  
PANKAJ SRIVASTAVA ◽  
ASHWANI Kr. SHRIVASTAVA
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Local Density ◽  
Binding Energies ◽  
Density Approximation ◽  
Copper Nanoclusters ◽  
Functional Theory ◽  
Total Energies ◽  
Homo Lumo ◽  
Atom Bond

We have investigated the lowest-energy structures and electronic properties of the Cu n(n = 2–10) nanoclusters based on density functional theory (DFT) in local density approximation. The total energies, binding energies per atom, bond lengths, HOMO-LUMO gaps and ionization potentials have been calculated. The results are compared well with other theoretical and available experimental results.

DIRECT DENSITY FUNCTIONAL THEORY DYNAMICS STUDY FOR THE CH3OCF2CF2OCH3 + OH REACTION

2011 ◽  
Vol 10 (02) ◽  
pp. 231-244 ◽  
Author(s):  
HONG-BO YU ◽  
FENG-CHAO CUI ◽  
YONG-XIA WANG ◽  
HONG-XIA LIU ◽  
JING-YAO LIU
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Theoretical Data ◽  
State Theory ◽  
Stationary Points ◽  
Enthalpies Of Formation ◽  
Oh Radicals ◽  
Isodesmic Reactions ◽  
Functional Theory ◽  
Barrier Heights

The mechanism and kinetics of the reaction of CH3OCF2CF2OCH3 with OH radicals have been studied theoretically by a direct density functional theory dynamics method. All possible H -abstraction channels and displacement processes taking place on two different conformers of CH3OCF2CF2OCH3 have been taken into consideration. The potential energy surface information including the optimized geometries and harmonic vibrational frequencies of all the stationary points and barrier heights involved in these channels were obtained at the BB1K/6-31+G(d,p) level of theory. The rate constants were calculated using improved canonical variational transition state theory (ICVT) with the small-curvature tunneling correction (SCT) over the temperature range of 200–2000 K. The overall rate constant for the title reaction, which was obtained by considering the weight factor of each conformer from the Boltzman distribution function, is in reasonable agreement with the available experimental value. Three-term Arrhenius expression is fitted to be k T = 1.56 × 10-20 T 2.47 exp (-124.64/ T ) cm 3 molecule-1 s-1 (200–2000 K). Also, the enthalpies of formation of the reactant CH3OCF2CF2OCH3 and product radicals CH3OCF2CF2OCH2 and CH3OCF2CF2O , which lack experimental or theoretical data, were evaluated via applying isodesmic reactions.

Sign in / Sign up

Export Citation Format

Share Document