Experimental Observation of Anharmonic Coupling of the Heme-Doming and Iron−Ligand Out-of-Plane Vibrational Modes Confirmed by Density Functional Theory

2002 ◽  
Vol 106 (44) ◽  
pp. 11641-11646 ◽  
Author(s):  
Stefan Franzen ◽  
Klaus Fritsch ◽  
Scott H. Brewer
Keyword(s):  
Density Functional Theory ◽  
Experimental Observation ◽  
Density Functional ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Out Of Plane ◽  
Anharmonic Coupling

Generating large out-of-plane piezoelectric properties of atomically thin MoS2 via the defect engineering

2021 ◽  
Author(s):  
Li-Ren Ng ◽  
Guan-Fu Chen ◽  
Shi-Hsin Lin
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Piezoelectric Properties ◽  
Two Dimensional ◽  
Defect Engineering ◽  
Functional Theory ◽  
Out Of Plane

We calculated the piezoelectric properties of asymmetrically defected MoS2 with density functional theory. By creating uneven numbers of defects on the either sides of two-dimensional MoS2, the out-of-plane centrosym- metry...

Tunable electronic properties of the dynamically stable layered mineral Pt2HgSe3 (Jacutingaite)

2020 ◽  
Vol 22 (42) ◽  
pp. 24471-24479 ◽  
Author(s):  
Asadollah Bafekry ◽  
Catherine Stampfl ◽  
Chuong Nguyen ◽  
Mitra Ghergherehchi ◽  
Bohayra Mortazavi
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Biaxial Strain ◽  
Functional Theory ◽  
Structural And Electronic Properties ◽  
Out Of Plane ◽  
Strain Layer

Density functional theory calculations are performed in order to study the structural and electronic properties of monolayer Pt2HgSe3. Effects of uniaxial and biaxial strain, layer thickness, electric field and out-of-plane pressure on the electronic properties are systematically investigated.

Identifying and explaining vibrational modes of quinacridones via temperature-resolved terahertz spectroscopy: absorption experiments and solid-state density functional theory simulations

2020 ◽  
Vol 22 (35) ◽  
pp. 19672-19679 ◽  
Author(s):  
A. D. Squires ◽  
Adam J. Zaczek ◽  
R. A. Lewis ◽  
Timothy M. Korter
Keyword(s):  
Density Functional Theory ◽  
Solid State ◽  
Density Functional ◽  
Terahertz Spectroscopy ◽  
State Density ◽  
Spectral Features ◽  
Thermal Contraction ◽  
Vibrational Modes ◽  
Functional Theory

New spectral features and anomalous shifting of vibrational modes of beta quinacridone are revealed, unusual thermal contraction the likely origin.

Electronic Structure, Nonlinear Optical Properties, and Vibrational Analysis of Ethyl benzoate by Density Functional Theory

2015 ◽  
Vol 5 (1) ◽  
Author(s):  
Tanveer Hasan ◽  
P. K. Singh
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Vibrational Analysis ◽  
Ethyl Benzoate ◽  
Computational Method ◽  
Basis Set ◽  
Vibrational Modes ◽  
Normal Coordinate ◽  
Functional Theory ◽  
Vibrational Bands

This work deals with the vibrational spectroscopy of Ethyl benzoate (C9H10O2). The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) using standard HF/6-31G(d,p) and B3LYP/6-31G(d,p) methods and basis set combinations. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes.

SIZE-DEPENDENCE OF INFRARED SPECTRA IN NIOBIUM CARBIDE NANOCRYSTALS

2012 ◽  
Vol 23 (08) ◽  
pp. 1240001 ◽  
Author(s):  
V. ALVIN SHUBERT ◽  
STEVEN P. LEWIS
Keyword(s):  
Density Functional Theory ◽  
Particle Size ◽  
Density Functional ◽  
Size Dependence ◽  
Niobium Carbide ◽  
Structural Features ◽  
Particle Sizes ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Ir Spectroscopic

Niobium carbide nanocrystals of ~1:1 stoichiometry have recently been observed for particle sizes ranging from Nb4C4 to Nb50C50 . Infrared (IR) spectroscopic measurements show that a new band of IR vibrational modes appears with increasing particle size at Nb9C9 . Using density-functional theory, we show that the vibrational modes in the new band involve structural features present only in nanocrystals with three or more atomic layers in every direction. The Nb9C9 nanocrystal is right at this structural threshold.

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