Density Functional Modeling of Defects and Impurities in Silicon Materials

2015 ◽  
pp. 69-127 ◽  
Author(s):  
José Coutinho
Keyword(s):  
Density Functional ◽  
Functional Modeling ◽  
Silicon Materials ◽  
Defects And Impurities

Density functional modeling of reverse hydrogen spillover on zeolite-supported tetrairidium clusters

2007 ◽  
Vol 444 (4-6) ◽  
pp. 215-219 ◽  
Author(s):  
Galina P. Petrova ◽  
Georgi N. Vayssilov ◽  
Notker Rösch
Keyword(s):  
Density Functional ◽  
Hydrogen Spillover ◽  
Functional Modeling

Reactivity trends of the MoVOx mixed metal oxide catalyst from density functional modeling

2019 ◽  
Vol 9 (7) ◽  
pp. 1559-1569 ◽  
Author(s):  
Wen-Qing Li ◽  
Torstein Fjermestad ◽  
Alexander Genest ◽  
Notker Rösch
Keyword(s):  
Metal Oxide ◽  
Oxidative Dehydrogenation ◽  
Density Functional ◽  
Oxide Catalyst ◽  
Mixed Metal Oxide ◽  
Surface Model ◽  
Functional Modeling ◽  
Metal Oxide Catalyst ◽  
Mixed Metal

We studied how polarons affect the oxidative dehydrogenation of hydrocarbons in a MoVOx surface model and the related surface hydrolysis.

The pathway for serial proton supply to the active site of nitrogenase: enhanced density functional modeling of the Grotthuss mechanism

2015 ◽  
Vol 44 (41) ◽  
pp. 18167-18186 ◽  
Author(s):  
Ian Dance
Keyword(s):  
Amino Acids ◽  
Active Site ◽  
Density Functional ◽  
Proton Translocation ◽  
Functional Modeling ◽  
Grotthuss Mechanism ◽  
A Chain ◽  
Atom System

Proton translocation along a chain of eight waters to the active site of nitrogenase is described in detail, using density functional simulations with a 269 atom system that includes surrounding amino acids.

Ab Initio Studies of Local Vibrations of Small Self-Interstitials Aggregates in Silicon

2005 ◽  
Vol 108-109 ◽  
pp. 175-180
Author(s):  
A. Carvalho ◽  
R. Jones ◽  
J. Coutinho ◽  
Vitor J.B. Torres ◽  
Patrick R. Briddon
Keyword(s):  
Ab Initio ◽  
Optical Activity ◽  
Density Functional ◽  
Vibrational Modes ◽  
Functional Modeling ◽  
Modeling Studies ◽  
Metastable Form ◽  
Local Vibrational Modes ◽  
Vibronic Transitions

We report on the energetics, electrical and optical activity of small self-interstitial (I3 and I4) clusters in Si, found from ab-initio density-functional modeling studies. I4 possesses nine local vibrational modes above the Raman edge, which account for up to three dipole-allowed vibronic transitions observed in recent experiments associated with the X-photoluminescent line. Another prominent photoluminescent line (known as the W-line) that shows a trigonal stress-induced splitting pattern, has been previously assigned to I3. Our analysis of the LVMs of a metastable form of I3 support this assignment.

The structure and stability of reduced and oxidized mononuclear platinum species on nanostructured ceria from density functional modeling

2015 ◽  
Vol 17 (22) ◽  
pp. 14551-14560 ◽  
Author(s):  
Hristiyan A. Aleksandrov ◽  
Konstantin M. Neyman ◽  
Georgi N. Vayssilov
Keyword(s):  
Density Functional ◽  
Functional Modeling ◽  
Structure And Stability ◽  
Nanostructured Ceria ◽  
Platinum Species

The most stable neutral and ionic mononuclear platinum species and their positions on a ceria nanoparticle under different conditions are identified.

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