scholarly journals Probing the properties of size dependence and correlation for tantalum clusters: geometry, stability, vibrational spectra, magnetism, and electronic structure

RSC Advances ◽  
2019 ◽  
Vol 9 (2) ◽  
pp. 1015-1028 ◽  
Author(s):  
Xibo Li ◽  
Yuqi Chen ◽  
Pradip Basnet ◽  
Jiangshan Luo ◽  
Hongyan Wang
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Vibrational Spectra ◽  
Relative Stability ◽  
Density Functional ◽  
Size Dependence ◽  
Equilibrium Geometry ◽  
Comprehensive Investigation ◽  
Functional Theory

A comprehensive investigation on the equilibrium geometry, relative stability, vibrational spectra, and magnetic and electronic properties of neutral tantalum clusters (Tan, n = 2–17) was performed using density functional theory (DFT).

Tuning the electronic structure properties of MoS2 monolayers with carbon doping

2019 ◽  
Vol 21 (21) ◽  
pp. 11168-11174 ◽  
Author(s):  
Wiliam Ferreira da Cunha ◽  
Ramiro Marcelo dos Santos ◽  
Rafael Timóteo de Sousa Júnior ◽  
Renato Batista Santos ◽  
Geraldo Magela e Silva ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Carbon Doping ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Mos2 Monolayers ◽  
Structure Properties

The structural and electronic properties of MoS2 sheets doped with carbon line domains are theoretically investigated through density functional theory calculations.

DFT STUDIES ON THE STABILITY OF THE TRANS AND CIS ISOMERS IN THE SQUARE PLANAR PALLADIUM(II) COMPLEXES Pd(I)(PPh3)(η3-XCHC(Ph)CHR) (X = CMe3, CO2Me, P(O)(OMe)2, AND SO2H; R = H, Me)

2008 ◽  
Vol 07 (04) ◽  
pp. 505-515
Author(s):  
LIQIN XUE ◽  
GUOCHEN JIA ◽  
ZHENYANG LIN
Keyword(s):  
Density Functional Theory ◽  
Electronic Properties ◽  
Relative Stability ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Dft Studies ◽  
Functional Theory ◽  
Square Planar ◽  
The Stability ◽  
Cis Isomer

The relative stability of the trans and cis isomers in the square planar palladium(II) complexes Pd ( I )( PPh 3)(η3- XCHC ( Ph ) CHR ) ( X = H , Me , CMe 3, CO 2 Me , P ( O )( OMe )2, and SO 2 H ; R = H , Me ) was investigated with the aid of the B3LYP density functional theory calculations. We examined how the substituents X, with different electronic properties, of the η3-allyl ligands affect the relative stability of the trans and cis isomers. Through the investigation, we were able to explain the trans/cis relative stability derived from the experimentally measured trans/cis isomer ratios in the palladium(II) complexes.

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.

Effects of vanadium impurity on TiO2 properties

2015 ◽  
Vol 29 (15) ◽  
pp. 1550094 ◽  
Author(s):  
Arvids Stashans ◽  
Jairo Escobar
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Density Of States ◽  
Density Functional ◽  
Magnetic Moments ◽  
Equilibrium Geometry ◽  
Dft Studies ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Atomic Rearrangement

Our present work is based on the density functional theory (DFT) studies of TiO 2 crystals doped with V impurities. Both rutile and anatase structures have been considered within the present research and different defect concentrations have been used as well. Our calculations reveal equilibrium geometry of the system showing atomic rearrangement around the point defect being mainly inward with respect to the impurity. Magnetism and electronic structure based on the density of states (DOS) patterns for both rutile and anatase crystals have been obtained and discussed in detail. It is shown that local magnetic moments arise mainly from the 3d states of the impurity atom with some admixture of 2p states from the vanadium-nearest O atoms.

scholarly journals The effect of terminal substituents on the electronic properties of rod-shaped [HGaNH]n oligomers

2016 ◽  
Vol 18 (29) ◽  
pp. 19859-19865 ◽  
Author(s):  
A. V. Pomogaeva ◽  
A. Y. Timoshkin
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
Density Functional ◽  
Functional Theory

The effect of electron-donating and electron-withdrawing terminal groups on the electronic structure of the rod-shaped X3[HGaNH]nY3 or needle-shaped XGa[HGaNH]nNY oligomers (X, Y = H, CH3, F, CF3; n = 9, 30 and 114) was computationally studied at the B3LYP/SVP level of density functional theory.

Mechanical and Electronic Properties of P42/mnm Silicon Carbides

2016 ◽  
Vol 71 (5) ◽  
pp. 387-396 ◽  
Author(s):  
Quan Zhang ◽  
Qun Wei ◽  
Haiyan Yan ◽  
Qingyang Fan ◽  
Xuanmin Zhu ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Electronic Properties ◽  
First Principles ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
First Principles Calculations ◽  
Functional Theory ◽  
Silicon Carbides ◽  
Structure Calculations

AbstractTwo new phases of Si8C4 and Si4C8 with the P42/mnm symmetry are proposed. Using first principles calculations based on density functional theory, the structural, elastic, and electronic properties of Si8C4 and Si4C8 are studied systematically. Both Si8C4 and Si4C8 are proved to be mechanically and dynamically stable. The elastic anisotropies of Si8C4 and Si4C8 are studied in detail. Electronic structure calculations show that Si8C4 and Si4C8 are indirect semiconductors with the band gap of 0.74 and 0.15 eV, respectively.

Sign in / Sign up

Export Citation Format

Share Document