Neutral bis(1,4-diaza-1,3-butadiene)nickel complexes and their corresponding monocations: molecular and electronic structures. A combined experimental and density functional theoretical study

2007 ◽  
pp. 4390 ◽  
Author(s):  
Nicoleta Muresan ◽  
Thomas Weyhermüller ◽  
Karl Wieghardt
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Nickel Complexes

Characterization and Electronic Structures of Five Members of the Electron Transfer Series [Re(benzene-1,2-dithiolato)3]z(z= 1+, 0, 1−, 2−, 3−): A Spectroscopic and Density Functional Theoretical Study

2009 ◽  
Vol 48 (23) ◽  
pp. 10926-10941 ◽  
Author(s):  
Stephen Sproules ◽  
Flávio Luiz Benedito ◽  
Eckhard Bill ◽  
Thomas Weyhermüller ◽  
Serena DeBeer George ◽  
...  
Keyword(s):  
Electron Transfer ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study

Reactivity of the free and (5,5)-carbon nanotube-supported AuPt bimetallic clusters towards O2 activation: a theoretical study

2015 ◽  
Vol 17 (5) ◽  
pp. 3659-3672 ◽  
Author(s):  
Fazel Shojaei ◽  
Masoumeh Mousavi ◽  
Fariba Nazari ◽  
Francesc Illas
Keyword(s):  
Density Functional Theory ◽  
Carbon Nanotube ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Bimetallic Clusters ◽  
Functional Theory ◽  
O2 Activation

Density functional theory (DFT)-based calculations were carried out to predict the geometry, energy and electronic structures of the small bimetallic AumPtn (2 ≤ m + n ≤ 4) clusters deposited on a single-wall (5,5)-carbon nanotube (CNT).

(α-Diimine)chromium Complexes: Molecular and Electronic Structures; A Combined Experimental and Density Functional Theoretical Study

2008 ◽  
Vol 47 (13) ◽  
pp. 5963-5970 ◽  
Author(s):  
Meenakshi Ghosh ◽  
Stephen Sproules ◽  
Thomas Weyhermüller ◽  
Karl Wieghardt
Keyword(s):  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Chromium Complexes

First-Principle Study of Electronic Structure and Stability of Ru1-xPdxZr

2013 ◽  
Vol 798-799 ◽  
pp. 151-156
Author(s):  
You Cai Yang ◽  
Ming Xie ◽  
Ji Ming Zhang ◽  
Man Men Liu ◽  
Yong Tai Chen ◽  
...  
Keyword(s):  
Electronic Structures ◽  
Martensite Transformation ◽  
Density Functional ◽  
Ternary Phase ◽  
Theoretical Study ◽  
First Principle ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Mixing Energy ◽  
Generalized Gradient Approximation

A theoretical study on Ru1-xPdxZr solid solutions has been carried out by means of periodic density functional theory (DFT) at generalized gradient approximation (GGA) level. Stability and martensite transformation analysis were performed based on the formation energy and electronic structures. The results show that the ternary phase Ru2Pd6Zr8is stable because the de-mixing energy of Ru2Pd6Zr8is-0.05eV. The calculated cohesive energy, bond length and density of states showed that the orthorhombic-Ru2Pd6Zr8is more stable than bcc-Ru2Pd6Zr8, for the martensite transformation occurs when about 70% of the Ru atoms are replaced by Pd atoms. The studies provide a theoretical basis to the development and application of Ru1-xPdxZr solid solution.

Theoretical study on nanostructural modifications of the Si(111) surface

2019 ◽  
Vol 18 (01) ◽  
pp. 1950005
Author(s):  
Yue-Hang Dong ◽  
Xiao-Hui Liu ◽  
Wan-Sheng Su ◽  
Li-Zhen Zhao ◽  
Qing-Jun Zang ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Optical Absorption ◽  
Dft Calculations ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Surface Modifications ◽  
Thermal Stabilities ◽  
Functional Theory

Modified Si(111) surface with designed nanostructural modifications including grown pits, nanobars and nanoislands as well as deposited hill-, diamond- and cage-like nanoclusters were studied using density-functional theory (DFT) calculations. The thermal stabilities, electronic structures and optical properties of these various nanostructural modifications of the Si(111) surface were calculated and discussed. The results indicate that the optical absorption of the modified Si(111) surface can be enhanced by these surface modifications especially when depositing diamond-like nanoclusters on the surface.

A theoretical study of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures

2017 ◽  
Vol 5 (32) ◽  
pp. 16786-16795 ◽  
Author(s):  
Jingyu Qian ◽  
Qing Guo ◽  
Leijing Liu ◽  
Bin Xu ◽  
Wenjing Tian
Keyword(s):  
Density Functional Theory ◽  
Optical Properties ◽  
Electrical Properties ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Lead Iodide ◽  
Functional Theory ◽  
3D Structures ◽  
2D And 3D

The electrical properties, optical properties and stabilities of hybrid lead iodide perovskite homologous semiconductors with 0D, 1D, 2D and 3D structures have been investigated based on their electronic structures calculated by density functional theory (DFT).

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