Theoretical study on small clusters of BaTiO3using DFT calculations

2013 ◽  
Vol 39 (7) ◽  
pp. 545-549 ◽  
Author(s):  
M. Salazar-Villanueva ◽  
A. Bautista Hernandez ◽  
E. Chigo Anota ◽  
J.I. Rodríguez Mora ◽  
Jorge A. Ascencio ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Theoretical Study ◽  
Small Clusters

scholarly journals Theoretical Study of Carbon Clusters in Silicon Carbide Nanowires

2011 ◽  
Vol 2011 ◽  
pp. 1-8
Author(s):  
J. M. Morbec ◽  
R. H. Miwa
Keyword(s):  
Silicon Carbide ◽  
Theoretical Study ◽  
Binding Energies ◽  
Carbon Clusters ◽  
Sic Nanowires ◽  
Nanowire Surface ◽  
Nanowires Growth ◽  
Carbon Coated ◽  
Favorable Configuration ◽  
Small Clusters

Using first-principles methods we performed a theoretical study of carbon clusters in silicon carbide (SiC) nanowires. We examined small clusters with carbon interstitials and antisites in hydrogen-passivated SiC nanowires growth along the [100] and [111] directions. The formation energies of these clusters were calculated as a function of the carbon concentration. We verified that the energetic stability of the carbon defects in SiC nanowires depends strongly on the composition of the nanowire surface: the energetically most favorable configuration in carbon-coated [100] SiC nanowire is not expected to occur in silicon-coated [100] SiC nanowire. The binding energies of some aggregates were also obtained, and they indicate that the formation of carbon clusters in SiC nanowires is energetically favored.

Theoretical Study of Octahedral Substitution Effect in Delaminated Pyrophyllite: Physicochemical Properties and Applications

2021 ◽  
Author(s):  
Carla Romina Luna ◽  
Walter Guillermo Reimers ◽  
Marcelo Avena ◽  
Alfredo Juan
Keyword(s):  
Dft Calculations ◽  
Physicochemical Properties ◽  
Electronic Properties ◽  
Theoretical Study ◽  
Substitution Effect ◽  
Isomorphic Substitution ◽  
Octahedral Sheet ◽  
Octahedral Substitution

We have studied, using DFT calculations, some geometrical and electronic properties of delaminated pyrophyllite (D-P) and the corresponding layers that resulted from three isomorphic substitution on the octahedral sheet (Mg2+,...

Unveiling the atomistic mechanisms for oxygen intercalation in a strongly interacting graphene–metal interface

2018 ◽  
Vol 20 (19) ◽  
pp. 13370-13378 ◽  
Author(s):  
Carlos Romero-Muñiz ◽  
Ana Martín-Recio ◽  
Pablo Pou ◽  
José M. Gómez-Rodríguez ◽  
Rubén Pérez
Keyword(s):  
Dft Calculations ◽  
Scanning Tunneling Microscopy ◽  
Theoretical Study ◽  
Scanning Tunneling ◽  
Metal Interface ◽  
Tunneling Microscopy ◽  
Strongly Interacting ◽  
Oxygen Intercalation

The atomistic mechanisms involved in the oxygen intercalation in the strongly interacting G/Rh(111) system are characterized in a comprehensive experimental and theoretical study, combining scanning tunneling microscopy and DFT calculations.

A theoretical study of weak interactions in phenylenediamine homodimer clusters

2016 ◽  
Vol 18 (42) ◽  
pp. 29249-29257 ◽  
Author(s):  
Chengqian Yuan ◽  
Haiming Wu ◽  
Meiye Jia ◽  
Peifeng Su ◽  
Zhixun Luo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Dft Calculations ◽  
Intermolecular Interactions ◽  
Density Functional ◽  
Theoretical Study ◽  
Natural Bond Orbital ◽  
Weak Interactions ◽  
Interaction Energies ◽  
Functional Theory ◽  
Weak Intermolecular Interactions

Utilizing dispersion-corrected density functional theory (DFT) calculations, we demonstrate the weak intermolecular interactions of phenylenediamine dimer (pdd) clusters, emphasizing the local lowest energy structures and decomposition of interaction energies by natural bond orbital (NBO) and atoms in molecule (AIM) analyses.

XAS of tetrakis(phenyl)- and tetrakis(pentafluorophenyl)-porphyrin: an experimental and theoretical study

2015 ◽  
Vol 17 (3) ◽  
pp. 2001-2011 ◽  
Author(s):  
Marco Vittorio Nardi ◽  
Roberto Verucchi ◽  
Luca Pasquali ◽  
Angelo Giglia ◽  
Giovanna Fronzoni ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Oscillator Strength ◽  
Theoretical Study ◽  
Excitation Energies ◽  
Porphyrin Macrocycle ◽  
Td Dft

NEXAFS outcomes and TD-DFT calculations pertaining to H2TPP and H2TPP(F) demonstrate the electronic inertness of b1u porphyrin macrocycle 1s → π* excitations. In fact, corresponding excitation energies, but not their oscillator strength values, are substantially unaffected upon fluorination of Ph rings.

scholarly journals Theoretical Study on the Small Clusters of LiH, NaH, BeH2, and MgH2

ChemInform ◽  
2006 ◽  
Vol 37 (1) ◽  
Author(s):  
Yung-Lung Chen ◽  
Chun-Huei Huang ◽  
Wei-Ping Hu
Keyword(s):  
Theoretical Study ◽  
Small Clusters

Theoretical study of heme derivatives under DFT calculations

2007 ◽  
Vol 804 (1-3) ◽  
pp. 81-88 ◽  
Author(s):  
M.C. Rosales-Hernández ◽  
J. Correa-Basurto ◽  
C. Flores-Sandoval ◽  
J. Marín-Cruz ◽  
E. Torres ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Theoretical Study

Selective gas adsorption in microporous metal–organic frameworks incorporating urotropine basic sites: an experimental and theoretical study

2015 ◽  
Vol 51 (73) ◽  
pp. 13918-13921 ◽  
Author(s):  
S. A. Sapchenko ◽  
D. N. Dybtsev ◽  
D. G. Samsonenko ◽  
R. V. Belosludov ◽  
V. R. Belosludov ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Ab Initio ◽  
Coordination Polymers ◽  
Theoretical Study ◽  
Gas Adsorption ◽  
Selective Adsorption ◽  
Metal Organic Frameworks ◽  
Porous Coordination Polymers ◽  
Basic Sites ◽  
Metal Organic

Urotropine-based porous coordination polymers with free N-donors demonstrate selective adsorption towards acidic gas substrates (C2H2 or CO2) as confirmed by isotherm measurements and ab initio DFT calculations.

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