A Density Functional Study of PdCn(n= 2-12) Clusters

2013 ◽  
Vol 652-654 ◽  
pp. 815-818
Author(s):  
Yan Wei ◽  
Jia Xin Xu ◽  
Xiao Mei Yuan ◽  
Xiao Hui Zheng
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Density Functional ◽  
Turning Point ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory

We have studied the structures and electronic properties of PdCn (n=2-12) using the density functional theory in this paper. Though calculating, we found that the linear isomers are most stable for PdCn(n=2-9) clusters. N=10 is turning point, and the bicyclical structure is most stable for PdC10 cluster. Cyclic structures have the lowest energy for PdC11 and PdC12 clusters.

scholarly journals Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7

RSC Advances ◽  
2021 ◽  
Vol 11 (18) ◽  
pp. 10401-10415
Author(s):  
Daniel Díaz-Anichtchenko ◽  
Lourdes Gracia ◽  
Daniel Errandonea
Keyword(s):  
Density Functional Theory ◽  
Phase Transitions ◽  
Electronic Properties ◽  
Density Functional ◽  
Structural Changes ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

Phase transitions induced by pressure in zinc pyrovanadate have been understood using density-functional theory calculations. Consequences of structural changes on electronic properties are discussed.

Aromaticity in Substituted [2,2]Paracyclophane: A Density Functional Study

2003 ◽  
Vol 02 (02) ◽  
pp. 171-177 ◽  
Author(s):  
Roberto Salcedo ◽  
Norma Mireles ◽  
Luis Enrique Sansores
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Inductive Effect ◽  
The Other ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study ◽  
The Density Functional Theory ◽  
Inductive Effects

Inductive effect in the aromatic moieties of [2,2]paracyclophane is theoretically analyzed with the density functional theory. The inclusion of different substituents in one of the moieties seems to affect the behaviour of the other. The nature of activating or deactivating groups as substituents reflect known facts on electrophilic aromatic substitutions derived from the inductive effects. The interesting feature in this case is that the phenomenon is transfered from the substituted deck to the other via transannular effects. The strain suffered by the cyclophane molecule is also analyzed.

scholarly journals Na-ion diffusion in a NASICON-type solid electrolyte: a density functional study

2016 ◽  
Vol 18 (39) ◽  
pp. 27226-27231 ◽  
Author(s):  
Kieu My Bui ◽  
Van An Dinh ◽  
Susumu Okada ◽  
Takahisa Ohno
Keyword(s):  
Density Functional Theory ◽  
Solid Electrolyte ◽  
Electronic Structures ◽  
Density Functional ◽  
Diffusion Mechanism ◽  
Functional Study ◽  
Ion Diffusion ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nasicon Type

Based on density functional theory, we have systematically studied the crystal and electronic structures, and the diffusion mechanism of the NASICON-type solid electrolyte Na3Zr2Si2PO12.

Density functional study of the phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under pressure

2018 ◽  
Vol 20 (24) ◽  
pp. 16518-16527 ◽  
Author(s):  
Takafumi Ogawa ◽  
Noriko Otani ◽  
Taishi Yokoi ◽  
Craig A. J. Fisher ◽  
Akihide Kuwabara ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Hydrostatic Pressure ◽  
Raman Spectra ◽  
Phase Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Study ◽  
Functional Theory ◽  
Density Functional Study

The phase stability and Raman spectra of Yb2O3, Yb2SiO5 and Yb2Si2O7 under hydrostatic pressure are investigated using density functional theory calculations.

scholarly journals The effect of cobalt promoter on the CO methanation reaction over MoS2 catalyst: a density functional study

RSC Advances ◽  
2017 ◽  
Vol 7 (20) ◽  
pp. 11862-11871 ◽  
Author(s):  
Chunyun Zhang ◽  
Bonan Liu ◽  
Yuxian Wang ◽  
Liang Zhao ◽  
Jin Zhang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Study ◽  
Potential Mechanism ◽  
Functional Theory ◽  
Co Methanation ◽  
Density Functional Study ◽  
Methanation Reaction ◽  
Mos2 Catalyst

The potential mechanism of sulfur-resistant CO methanation reaction over Co-MoS2 catalyst was investigated via density functional theory (DFT + D) calculations, and the effect of Co-promoter was studied.

scholarly journals Complexation and bonding studies on [Ru(NO)(H2O)5]3+ with nitrate ions by using density functional theory calculation

RSC Advances ◽  
2020 ◽  
Vol 10 (41) ◽  
pp. 24434-24443 ◽  
Author(s):  
Akane Kato ◽  
Masashi Kaneko ◽  
Satoru Nakashima
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculation ◽  
Functional Study ◽  
Geometrical Isomers ◽  
Functional Theory ◽  
Density Functional Study ◽  
Nitrate Ions ◽  
Association Energy ◽  
Theory Calculation

Density functional study on the complexation of [Ru(NO)(H2O)5]3+ with NO3− ions reproduced the stabilities of the geometrical isomers and the stepwise substitution reactivities by combining the association energy with the leaving/entering ligands.

Study on the Effect of Doping on Lattice Constant and Electronic Structure of Bulk AuCu by the Density Functional Theory

2019 ◽  
Vol 11 (02) ◽  
pp. 2030001 ◽  
Author(s):  
Dung Nguyen-Trong ◽  
Cuong Nguyen-Chinh ◽  
Van Duong-Quoc
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Lattice Constant ◽  
Density Of States ◽  
Impurity Concentration ◽  
Density Functional ◽  
Unit Cell ◽  
Functional Theory ◽  
The Density Functional Theory

This paper studies the effect of GGA-PBE, GGA-PBEsol, GGA-PW91, GGA-VWN-BP, LDA-PWC, LDA-VWN parameterized exchange–correlation functionals and Cu impurity concentration on the lattice and electronic properties of bulk AuCu by the Density Functional Theory (DFT). The lattice properties are determined by the lattice constant, the unit cell volume and the total energy on unit cell. The electronic properties are determined by the band gap, the Partial Density of States (PDOS) and the total Density of States (DOS) of materials. The obtained results showed the effect of the interaction potential and the Cu impurity concentration on the lattice structure and the electronic structure of bulk AuCu.

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