Surface Modification of Indium-Tin-Oxide Via Self-Assembly of a Donor-Acceptor Complex: A Density Functional Theory Study

2011 ◽  
Vol 24 (5) ◽  
pp. 687-693 ◽  
Author(s):  
Hong Li ◽  
Paul Winget ◽  
Jean-Luc Bredas
Keyword(s):  
Density Functional Theory ◽  
Surface Modification ◽  
Tin Oxide ◽  
Indium Tin Oxide ◽  
Self Assembly ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor

A Density Functional Theory study of the chemical surface modification of β-SiC nanopores

2012 ◽  
Vol 177 (16) ◽  
pp. 1482-1486 ◽  
Author(s):  
M. Calvino ◽  
A. Trejo ◽  
J.L. Cuevas ◽  
E. Carvajal ◽  
G.I. Duchén ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Surface Modification ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Chemical Surface ◽  
Chemical Surface Modification

Adsorption of UF6on Graphene Derivatives: a Computational Study of Conditions for 2D Enrichment

2014 ◽  
Vol 1683 ◽  
Author(s):  
Yang Wei Koh ◽  
Kenneth Westerman ◽  
Sergei Manzhos
Keyword(s):  
Density Functional Theory ◽  
Surface Modification ◽  
Laser Radiation ◽  
Vibrational Spectrum ◽  
Density Functional ◽  
Computational Study ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Graphene Derivatives ◽  
Isotopic Separation

ABSTRACTWe present a computational density functional theory study of UF6 adsorption on ideal as well as hydrogenated and fluorinated graphene. We show that (i) the isotopic splitting in the vibrational spectrum of UF6 observed in vacuum is largely preserved in the adsorbed molecules. The existence of several adsorption configurations with competing Eads leads to overlaps in the vibrational spectra of isotopomers, but isotopomer-unique modes exist on all three surfaces. (ii) The adsorption energy of UF6 is of the order of 1.2 eV on ideal graphene, 1 eV on graphane, and 0.1 eV on fluorographene, i.e. the adsorption strength is moderate and can be controlled by surface modification. (i) and (ii) mean that it may be possible to cause desorption of a selected isotopomer by laser radiation, leading to isotopic separation between the surface and the gas.

The self-assembly mechanism of the Lindqvist anion [W6O19]2− in aqueous solution: a density functional theory study

2012 ◽  
Vol 41 (37) ◽  
pp. 11361 ◽  
Author(s):  
Zhong-Ling Lang ◽  
Wei Guan ◽  
Li-Kai Yan ◽  
Shi-Zheng Wen ◽  
Zhong-Min Su ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Density Functional Theory ◽  
Self Assembly ◽  
Density Functional ◽  
The Self ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Assembly Mechanism

scholarly journals Effect of bimodal surface modification of graphyne on enhanced H2 storage: Density functional theory study

AIP Advances ◽  
2018 ◽  
Vol 8 (11) ◽  
pp. 115034 ◽  
Author(s):  
Yongju Kwon ◽  
Jeongho Kim ◽  
Taeyoon Kim ◽  
Hyun Suk Shin ◽  
Soonchul Kwon
Keyword(s):  
Density Functional Theory ◽  
Surface Modification ◽  
Density Functional ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Storage Density

scholarly journals Vacancy patterning and patterning vacancies: controlled self-assembly of fullerenes on metal surfaces

Nanoscale ◽  
2014 ◽  
Vol 6 (18) ◽  
pp. 10850-10858 ◽  
Author(s):  
Alexander Kaiser ◽  
Francesc Viñes ◽  
Francesc Illas ◽  
Marcel Ritter ◽  
Frank Hagelberg ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Metal Surface ◽  
Self Assembly ◽  
Metal Surfaces ◽  
Density Functional ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Density Functional Theory Study ◽  
Functional Theory ◽  
Anchor Points

A density functional theory study accounting for van der Waals interactions reveals the potential of either using metal surface vacancies as anchor points for the design of 2D patterns of adsorbate molecules or vice versa using adsorbate monolayers to design vacancy patterns.

scholarly journals Quantum-chemical Ab Initio Calculations on the Donor–Acceptor Complex Pyridine–Borabenzene (C5H5N–BC5H5)

2014 ◽  
Vol 67 (2) ◽  
pp. 266 ◽  
Author(s):  
Mohammed Mbarki ◽  
Marc Oettinghaus ◽  
Gerhard Raabe
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor ◽  
Dependent Density

The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory calculations at different levels of theory. In the fully optimized structure (MP2/6-311++G**) of the free donor–acceptor complex (C2), the C–B–C angle amounts to 120.6°. The planes of the two aromatic rings enclose a torsion angle of ~40° with a barrier to rotation about the B–N bond of less than 3 kcal mol–1 (1 kcal mol–1 = 4.186 kJ mol–1). The highest computational level applied in this study (complete basis set limit, coupled cluster with single and double excitations (CCSD)) results in an energy associated with the reaction of borabenzene with pyridine of –52.2 kcal mol–1. Natural bond orbital analyses were performed to study the bond between the borabenzene and the pyridine unit of the adduct. The UV-vis spectrum of the adduct was calculated employing time-dependent density functional theory methods and the symmetry-adapted cluster-configuration interaction method. Our calculated electronic excitation spectrum of the pyridine adduct as well as its spectrum of the normal modes qualitatively reproduce the characteristic features of the IR and the UV-vis spectra described by experimentalists and thus allows assignment of the observed absorption bands, which in part agree with those by other authors.

scholarly journals Corrigendum to: Quantum-chemical Ab Initio Calculations on the Donor–Acceptor Complex Pyridine–Borabenzene (C5H5N–BC5H5)

2016 ◽  
Vol 69 (5) ◽  
pp. 583
Author(s):  
M. Mbarki ◽  
M. Oettinghaus ◽  
G. Raabe
Keyword(s):  
Density Functional Theory ◽  
Ab Initio ◽  
Quantum Chemical ◽  
Density Functional ◽  
Time Dependent ◽  
Basis Set ◽  
Functional Theory ◽  
Acceptor Complex ◽  
Donor Acceptor ◽  
Dependent Density

The adduct of borabenzene (C5H5B) and pyridine (C5H5N) was studied by means of quantum-chemical ab initio and time-dependent density functional theory calculations at different levels of theory. In the fully optimized structure (MP2/6-311++G**) of the free donor–acceptor complex (C2), the C–B–C angle amounts to 120.6°. The planes of the two aromatic rings enclose a torsion angle of ~40° with a barrier to rotation about the B–N bond of less than 3kcalmol–1 (1kcalmol–1=4.186kJmol–1). The highest computational level applied in this study (complete basis set limit, coupled cluster with single and double excitations (CCSD)) results in an energy associated with the reaction of borabenzene with pyridine of –52.2kcalmol–1. Natural bond orbital analyses were performed to study the bond between the borabenzene and the pyridine unit of the adduct. The UV-vis spectrum of the adduct was calculated employing time-dependent density functional theory methods and the symmetry-adapted cluster-configuration interaction method. Our calculated electronic excitation spectrum of the pyridine adduct as well as its spectrum of the normal modes qualitatively reproduce the characteristic features of the IR and the UV-vis spectra described by experimentalists and thus allows assignment of the observed absorption bands, which in part agree with those by other authors.

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