scholarly journals Embedded-cluster calculations in a numeric atomic orbital density-functional theory framework

2014 ◽  
Vol 141 (2) ◽  
pp. 024105 ◽  
Author(s):  
Daniel Berger ◽  
Andrew J. Logsdail ◽  
Harald Oberhofer ◽  
Matthew R. Farrow ◽  
C. Richard A. Catlow ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Atomic Orbital ◽  
Functional Theory ◽  
Cluster Calculations ◽  
Theory Framework ◽  
Orbital Density

scholarly journals Structural and spectroscopic characterization and DFT studies of 2-amino-1,10-phenanthrolin-1-ium chloride

2019 ◽  
Vol 10 (2) ◽  
pp. 95-101
Author(s):  
Sebile Işık Büyükekşi ◽  
Namık Özdemir ◽  
Abdurrahman Şengül
Keyword(s):  
Density Functional Theory ◽  
Electronic Absorption ◽  
13C Nmr ◽  
Density Functional ◽  
Electronic Absorption Spectra ◽  
Chemical Shifts ◽  
Atomic Orbital ◽  
Basis Set ◽  
Functional Theory ◽  
1H And 13C Nmr

A versatile synthetic building block, 2-amino-1,10-phenanthrolin-1-ium chloride (L∙HCl) was synthesized and characterized by IR, 1H and 13C NMR DEPT analysis, UV/Vis and single-crystal X-ray diffraction technique. The molecular geometry, vibrational wavenumbers and gauge including atomic orbital (GIAO), 1H and 13C NMR chemical shifts values of the title compound in the ground state were obtained by using density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set and compared with the experimental data. Electronic absorption spectrum of the salt was determined using the time-dependent density functional theory (TD-DFT) method at the same level. In the NMR and electronic absorption spectra calculations, the effect of solvent on the theoretical parameters was included using the default model with DMSO as solvent. The obtained theoretical parameters agree well with the experimental findings.

scholarly journals Structural Stability and Thermodynamic Properties of (Y2O3)n(n=1-15) Clusters Based on Density Functional Theory

2021 ◽  
Author(s):  
Xin Jiang ◽  
Zhenming Zhang ◽  
Diqiang Luo ◽  
Jinglin You ◽  
Chaobin Lai
Keyword(s):  
Density Functional Theory ◽  
Thermodynamic Properties ◽  
Yttrium Oxide ◽  
Density Functional ◽  
Atomic Orbital ◽  
Cluster Structure ◽  
Functional Theory ◽  
Average Binding Energy ◽  
Bee Colony ◽  
Different Temperatures

The initial configuration of Yttrium oxide clusters (Y2O3)n(n=1-15) was creatively constructed by combining artificial bee colony algorithm with density functional theory. The structures of large and medium-sized yttrium oxide clusters with molecular number greater than 10 were established for the first time, and many new structures that are different from existing research have been obtained. The average binding energy, second-order difference energy, HOMO-LUMO gap, density of states and other properties of the clusters were analyzed. The thermodynamic properties and behavior of nano yttrium oxide clusters at different temperatures and sizes were discussed. Studies have shown that for small-sized clusters, the atomic stacking structure is cage-like, while for medium-sized and large-sized clusters, the composite trapezoidal structure and ellipsoid-like structure are more stable. The nanoclusters tend to be stable as a whole, and the relative stability of the cluster structure is higher when n = 2,4,7,9. The effect of yttrium oxygen atomic orbital on bonding is analyzed. The heat capacity (Cp), enthalpy change (H) and entropy (S) of (Y2O3)n (n=1-15) clusters increase with the increase of temperature (T), and the vibration free energy (Gv) decreases with the increase of T. The stability of the clusters changes in the temperature range of 300K-500K.

scholarly journals Ultra-narrow blue phosphorene nanoribbons for tunable optoelectronics

RSC Advances ◽  
2017 ◽  
Vol 7 (5) ◽  
pp. 2992-3002 ◽  
Author(s):  
Ram Swaroop ◽  
P. K. Ahluwalia ◽  
K. Tankeshwar ◽  
Ashok Kumar
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
State Of The Art ◽  
The State ◽  
Optoelectronic Properties ◽  
Functional Theory ◽  
Theory Framework ◽  
Blue Phosphorene

We report optoelectronic properties of ultra-narrow blue phosphorene nanoribbons (BPNRs) within the state-of-the-art density functional theory framework.

Remarkable improvement in phosgene detection with a defect-engineered phosphorene sensor: first-principles calculations

2020 ◽  
Vol 22 (17) ◽  
pp. 9677-9684 ◽  
Author(s):  
Mehdi Ghambarian ◽  
Zahra Azizi ◽  
Mohammad Ghashghaee
Keyword(s):  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
First Principles Calculations ◽  
Defect Engineering ◽  
Functional Theory ◽  
Remarkable Improvement ◽  
Black Phosphorene ◽  
First Time ◽  
Theory Framework

A drastic improvement in the phosgene sensitivity of black phosphorene with defect engineering is reported for the first time within a periodic density functional theory framework.

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