Density Functional Theory Calculations on 19-Electron Organometallic Complexes:  The Mn(CO)5Cl-Anion. The Difference between Unpaired Electron Density and Spin Density Due to Spin Polarization

1998 ◽  
Vol 17 (18) ◽  
pp. 4060-4064 ◽  
Author(s):  
Dale A. Braden ◽  
David R. Tyler
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Spin Polarization ◽  
Unpaired Electron ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Organometallic Complexes ◽  
Functional Theory ◽  
Unpaired Electron Density ◽  
The Difference

Oxides, Silicides, and Silicates of Zirconium and Hafnium; Density Functional Theory Study

2002 ◽  
Vol 716 ◽  
Author(s):  
Maciej Gutowski ◽  
John E. Jaffe ◽  
Chun-Li Liu ◽  
Matt Stoker ◽  
Anatoli Korkin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Gate Dielectric ◽  
Density Functional Theory Calculations ◽  
Heat Of Formation ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Exchange Correlation ◽  
The Difference ◽  
Constituent Elements

AbstractIt is known that the chemistries of hafnium and zirconium are more nearly identical than for any other two congeneric elements. Thus, both zirconia and hafnia, with the dielectric constant K > 20, have emerged as potential replacements for silica (K = 3.9) as a gate dielectric. We report an important difference between the zirconia/Si and hafnia/Si interfaces based on density functional theory calculations with the Perdew-Wang 91 exchange-correlation functional on the oxides, silicides, and silicates of Zr and Hf. The zirconia/Si interface has been found to be unstable with respect to formation of silicides whereas the hafnia/Si interface is stable. The difference between the two interfaces results from the fact that HfO2 is more stable than ZrO2 (i.e. has a larger heat of formation from its constituent elements) by more than 53 kJ/mol. The hafnium silicides, on the other hand, are less stable than zirconium silicides by ca. 20 kJ/mol.

MAGNETIC COUPLING CONSTANTS AND SPIN DENSITY DISTRIBUTIONS FOR CYANO-BRIDGED Gd(III)-Fe(III) AND Gd(III)-Cr(III) COMPOUNDS: BROKEN-SYMMETRY AND DENSITY FUNCTIONAL THEORY CALCULATIONS

2005 ◽  
Vol 19 (15n17) ◽  
pp. 2538-2543 ◽  
Author(s):  
YI QUAN ZHANG ◽  
CHENG LIN LUO ◽  
ZHI YU
Keyword(s):  
Density Functional Theory ◽  
Spin Density ◽  
Spin Polarization ◽  
Density Functional ◽  
Population Analysis ◽  
Magnetic Coupling ◽  
Coupling Constants ◽  
Broken Symmetry ◽  
Functional Theory ◽  
Density Distributions

Magnetic coupling constants J for the complete structures of [ Gd(capro) 2( H 2 O )4 Cr(CN) 6]• H 2 O (capro represents caprolactam) (a) and trans-[ Fe(CN) 4(μ- CN )2 Gd ( H 2 O )4 (bpy) ]•4 H 2 O •1.5 bpy (b) have been calculated using hybrid density functional theory (DFT) B3LYP combined with a modified broken symmetry approach (BS). The calculated J value of -0.24 cm-1 for a is very close to the experimental -0.33 cm-1. They both show the antiferromagnetic interaction between Gd(III) and Cr(III) . For b, although the sign of the calculated J value of 4.24 cm-1 is different from that of the experimental -0.38 cm-1, the two values both show the weak magnetic coupling interaction between Gd(III) and Fe(III) . The spin density distributions are discussed on the basis of Mulliken population analysis. For complexes a and b, both transition metal ( Fe(III) or Cr(III) ) and rare earth Gd(III) display a spin polarization effect on the surrounding atoms, where a counteraction of the opposite polarization effects leads to a low spin density on the bridging ligand C1N1 . For the compounds Gd(III) - Cr(III) (a) and Gd(III) - Fe(III) (b) in the HS states, Cr(III) has stronger spin polarization influence on the bridging atoms than Fe(III) even causing the positive spin population on the bridging atom N1 .

scholarly journals Epoxidation of propene using Au/TiO2: on the difference between H2 and CO as a co-reactant

2017 ◽  
Vol 7 (11) ◽  
pp. 2252-2261 ◽  
Author(s):  
Shamayita Kanungo ◽  
Yaqiong Su ◽  
M. F. Neira d'Angelo ◽  
Jaap C. Schouten ◽  
Emiel J. M. Hensen
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Reducing Gas ◽  
Propene Oxide ◽  
The Difference

The role of the reducing gas in the direct epoxidation of propene to propene oxide (PO) using O2 over a Au/TiO2 catalyst was studied through experiments and density functional theory calculations.

Density functional theory calculations of NO molecule adsorption on monolayer MoS2 doped by Fe atom

2015 ◽  
Vol 29 (27) ◽  
pp. 1550160 ◽  
Author(s):  
Yanhua Wang ◽  
Xiaoyu Shang ◽  
Xiaowei Wang ◽  
Jianying Tong ◽  
Jingcheng Xu
Keyword(s):  
Density Functional Theory ◽  
Spin Polarization ◽  
First Principles ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
First Principles Calculations ◽  
Monolayer Mos2 ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
No Absorption

Functionalization of [Formula: see text] monolayer doped by the transition-metal Fe adatom [Formula: see text]–[Formula: see text] and NO absorption on [Formula: see text]–[Formula: see text] has been investigated computationally using first-principles calculations based on the density functional theory. We found that the system of [Formula: see text]–[Formula: see text] remains a semiconductor, with spin polarization at the Fermi level. However, for the system with absorption of NO molecule on the surface of [Formula: see text]–[Formula: see text] monolayer, its spin polarization is turned over at the Femi level, which provides a promising material for spintronic sensors.

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