Structure, stability and work functions of the low index surfaces of pure indium oxide and Sn-doped indium oxide (ITO) from density functional theory

2010 ◽  
Vol 20 (46) ◽  
pp. 10438 ◽  
Author(s):  
Aron Walsh ◽  
C. Richard A. Catlow
Keyword(s):  
Density Functional Theory ◽  
Indium Oxide ◽  
Density Functional ◽  
Structure Stability ◽  
Functional Theory ◽  
Pure Indium ◽  
Work Functions

scholarly journals Effect of Substituted Mn on Electronic Characteristics of Indium Oxide and Zinc Oxide via Density Functional Theory Studying

2017 ◽  
Vol 10 (13) ◽  
pp. 1-6 ◽  
Author(s):  
Fatemeh Amiri ◽  
Fatemeh Foroutan ◽  
Mir Masumeh Amiri ◽  
Hossein Asghar Rahnamaye Aliabad ◽  
◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Zinc Oxide ◽  
Indium Oxide ◽  
Density Functional ◽  
Functional Theory

scholarly journals Compression Behavior and Vibrational Properties of New Energetic Material LLM-105 Analyzed Using the Dispersion-Corrected Density Functional Theory

Molecules ◽  
2021 ◽  
Vol 26 (22) ◽  
pp. 6831
Author(s):  
Tianming Li ◽  
Junyu Fan ◽  
Zhuoran Wang ◽  
Hanhan Qi ◽  
Yan Su ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
High Pressure ◽  
Uniaxial Compression ◽  
Density Functional ◽  
Structural Parameters ◽  
Energetic Material ◽  
Structure Stability ◽  
Vibrational Properties ◽  
Detailed Knowledge ◽  
Functional Theory

The 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105) is a newly energetic material with an excellent performance and low sensitivity and has attracted considerable attention. On the basis of the dispersion-corrected density functional theory (DFT-D), the high-pressure responses of vibrational properties, in conjunction with structural properties, are used to understand its intermolecular interactions and anisotropic properties under hydrostatic and uniaxial compressions. At ambient and pressure conditions, the DFT-D scheme could reasonably describe the structural parameters of LLM-105. The hydrogen bond network, resembling a parallelogram shape, links two adjacent molecules and contributes to the structure stability under hydrostatic compression. The anisotropy of LLM-105 is pronounced, especially for Raman spectra under uniaxial compression. Specifically, the red-shifts of modes are obtained for [100] and [010] compressions, which are caused by the pressure-induced enhance of the strength of the hydrogen bonds. Importantly, coupling modes and discontinuous Raman shifts are observed along [010] and [001] compressions, which are related to the intramolecular vibrational redistribution and possible structural transformations under uniaxial compressions. Overall, the detailed knowledge of the high-pressure responses of LLM-105 is established from the atomistic level. Uniaxial compression responses provide useful insights for realistic shock conditions.

Tuning the electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers via heteronuclear dihydrogen bonding and electric field control

2016 ◽  
Vol 18 (24) ◽  
pp. 16386-16395 ◽  
Author(s):  
Qiuhua Liang ◽  
Junke Jiang ◽  
Ruishen Meng ◽  
Huaiyu Ye ◽  
Chunjian Tan ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Electric Field ◽  
Electronic Properties ◽  
Density Functional ◽  
Density Functional Theory Calculations ◽  
Functional Theory ◽  
Dihydrogen Bonding ◽  
Field Control ◽  
Work Functions

The electronic properties and work functions of graphane/fully hydrogenated h-BN heterobilayers were studied by using density functional theory calculations.

WORK FUNCTION OF BORON CARBIDE: A DFT CALCULATION

2012 ◽  
Vol 19 (04) ◽  
pp. 1250040 ◽  
Author(s):  
CHUNSHAN HE ◽  
ZHIBING LI ◽  
WEILIANG WANG
Keyword(s):  
Density Functional Theory ◽  
Boron Carbide ◽  
Work Function ◽  
Density Functional ◽  
Dft Calculation ◽  
Slab Model ◽  
Functional Theory ◽  
Work Functions

The work functions of (001) and (00-1) surfaces of B4C are investigated with density functional theory and symmetry slab model. These two surfaces are found to be almost nonpolarized and their work functions are 5.15 eV and 5.46 eV, respectively.

Density functional theory study of the stability of the tetrabutylphosphonium and tetrabutylammonium montmorillonites

Clay Minerals ◽  
2019 ◽  
Vol 54 (1) ◽  
pp. 41-48 ◽  
Author(s):  
Eva Scholtzová ◽  
Daniel Tunega
Keyword(s):  
Density Functional Theory ◽  
Hydrogen Bonds ◽  
Density Functional ◽  
Dynamic Properties ◽  
Organic Cations ◽  
Structure Stability ◽  
Functional Theory ◽  
Interatomic Distances ◽  
Principle Density Functional Theory ◽  
The Stability

AbstractThe stability of organoclays prepared from smectites and organic cations depends on the type of used cation, among other factors. This study provides a prediction of the structure, stability and dynamic properties of organoclays based on montmorillonite (Mt) intercalated with two types of organic cations – tetrabutylammonium (TBA) and tetrabutylphosphonium (TBP) – using first-principle density functional theory. The results obtained from simulations were also used in the interpretation of the experimental infrared spectrum of the TBP-Mt organoclay. Analysis of interatomic distances showed that weak C–O···H hydrogen bonds were important in the stabilization of both TBA- and TBP-Mt models, with slightly stronger hydrogen bonds for the TBP cation. Calculated intercalation and adsorption reaction energies (ΔEint//ΔEads*/ΔEads**) confirmed that TBP-Mt structures (–72.4//–32.8/–53.8 kJ/mol) were considerably more stable than TBA-Mt structures (–56.7//–22.6/–37.4 kJ/mol). The stronger interactions of the alkyl chains of the TBP cation with Mt basal surfaces in comparison to those of the TBA cation were also correlated with the positions of the calculated bands of the C–H stretching vibrations.

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