Density functional theoretical study of pentacene/noble metal interfaces with van der Waals corrections: Vacuum level shifts and electronic structures

2010 ◽  
Vol 132 (13) ◽  
pp. 134703 ◽  
Author(s):  
Kenji Toyoda ◽  
Ikutaro Hamada ◽  
Kyuho Lee ◽  
Susumu Yanagisawa ◽  
Yoshitada Morikawa
Keyword(s):  
Noble Metal ◽  
Electronic Structures ◽  
Density Functional ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Vacuum Level ◽  
Level Shifts ◽  
Metal Interfaces

First-principles theoretical study of organic/metal interfaces: Vacuum level shifts and interface dipoles

2012 ◽  
Vol 12 ◽  
pp. S2-S9 ◽  
Author(s):  
Yoshitada Morikawa ◽  
Kenji Toyoda ◽  
Ikutaro Hamada ◽  
Susumu Yanagisawa ◽  
Kyuho Lee
Keyword(s):  
First Principles ◽  
Theoretical Study ◽  
Organic Metal ◽  
Vacuum Level ◽  
Level Shifts ◽  
Metal Interfaces

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

Density-functional theoretical study of fluorination effect on organic/metal interfaces

2011 ◽  
Vol 12 (2) ◽  
pp. 295-299 ◽  
Author(s):  
Kenji Toyoda ◽  
Ikutaro Hamada ◽  
Susumu Yanagisawa ◽  
Yoshitada Morikawa
Keyword(s):  
Density Functional ◽  
Theoretical Study ◽  
Organic Metal ◽  
Metal Interfaces

First-Principle Study of the Electronic and Optical Properties of Ti Doped ZnS

2012 ◽  
Vol 430-432 ◽  
pp. 173-176 ◽  
Author(s):  
Chang Peng Chen ◽  
Jian Xiong Xie ◽  
Jia Fu Wang
Keyword(s):  
Optical Properties ◽  
Fermi Level ◽  
Conduction Band ◽  
Electronic Structures ◽  
Density Functional ◽  
Band Gaps ◽  
First Principle ◽  
Level Shifts ◽  
Calculation Results ◽  
Impurity Elements

Based on the density functional pseudopotential method, the electronic structures and the optical properties for Ti doped ZnS are investigated in detail. The calculation results indicate that the doping of Ti widens the band gap of ZnS and the Fermi level shifts upward into the conduction band. The impurity elements form new highly localized impurity energy level at the bottom of the conduction band near the Fermi level.,.Meanwhile, blue shifts are revealed in both the imaginary part of dielectric function and the absorption spectra corresponding to the change of band gaps.

scholarly journals The Interaction of Hydrogen with the van der Waals Crystal γ-InSe

Molecules ◽  
2020 ◽  
Vol 25 (11) ◽  
pp. 2526 ◽  
Author(s):  
James Felton ◽  
Elena Blundo ◽  
Sanliang Ling ◽  
Joseph Glover ◽  
Zakhar R. Kudrynskyi ◽  
...  
Keyword(s):  
Density Functional ◽  
Room Temperature ◽  
Theoretical Study ◽  
Van Der Waals ◽  
Transition Metal Dichalcogenides ◽  
Ion Source ◽  
Vibrational Modes ◽  
Functional Theory ◽  
Metal Dichalcogenides ◽  
Experimental And Theoretical Studies

The emergence of the hydrogen economy requires development in the storage, generation and sensing of hydrogen. The indium selenide ( γ -InSe) van der Waals (vdW) crystal shows promise for technologies in all three of these areas. For these applications to be realised, the fundamental interactions of InSe with hydrogen must be understood. Here, we present a comprehensive experimental and theoretical study on the interaction of γ -InSe with hydrogen. It is shown that hydrogenation of γ -InSe by a Kaufman ion source results in a marked quenching of the room temperature photoluminescence signal and a modification of the vibrational modes of γ -InSe, which are modelled by density functional theory simulations. Our experimental and theoretical studies indicate that hydrogen is incorporated into the crystal preferentially in its atomic form. This behaviour is qualitatively different from that observed in other vdW crystals, such as transition metal dichalcogenides, where molecular hydrogen is intercalated in the vdW gaps of the crystal, leading to the formation of “bubbles” for hydrogen storage.

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).

Sign in / Sign up

Export Citation Format

Share Document