A Theoretical Investigation of Small Organic Molecules on Transition Metal Surfaces PDF Download
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Author: Walter Malone
Publisher:
ISBN:
Category :
Languages : en
Pages : 261
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Book Description
In this dissertation we manage to map the HDS rate of thiophene in realistic reaction conditions to the charge transfer and adsorption energy of thiophene on bare transition metal surfaces in hopes of predicting ever more active HDS catalysis. Finally we look at the adsorption of polythiophenes and 5,14-dihydro-5,7,12,14-tetraazapentacene (DHTAP) on Au(111) and Cu(110). We find that polythiophenes may dissociate of Au(111), presenting an issue for their use in molecular electronics. DHTAP, in contrast, proves to a suitable candidate for use practical devices.
Author: Walter Malone
Publisher:
ISBN:
Category :
Languages : en
Pages : 261
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Book Description
In this dissertation we manage to map the HDS rate of thiophene in realistic reaction conditions to the charge transfer and adsorption energy of thiophene on bare transition metal surfaces in hopes of predicting ever more active HDS catalysis. Finally we look at the adsorption of polythiophenes and 5,14-dihydro-5,7,12,14-tetraazapentacene (DHTAP) on Au(111) and Cu(110). We find that polythiophenes may dissociate of Au(111), presenting an issue for their use in molecular electronics. DHTAP, in contrast, proves to a suitable candidate for use practical devices.
Author: Manuela Mura
Publisher: Springer Science & Business Media
ISBN: 3642303250
Category : Science
Languages : en
Pages : 181
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Book Description
Manuela Mura's thesis is devoted to ab initio studies of self-assembled organic molecules on a gold surface. This area of research is particularly vibrant because of the various applications such studies have in nanoscience and surface chemistry and physics. In this thesis Manuela Mura uses theory to suggest atomistic models for the observed assembled and she proposes an assembly mechanism. The methods and results developed as part of this work will be of wide interest to physicists and chemists working on the assemblies of organic molecules on crystal surfaces.
Author: Rudradatt Randy Persaud
Publisher:
ISBN:
Category : Electronic dissertations
Languages : en
Pages :
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The chemistry that transition metals can access due to their d orbitals has expanded the horizons of many fields in chemistry. The work covered in this dissertation focuses on designing a computer system for performing computational studies, and a wide range of computational chemical studies of transition metals in various applications including predictions of bulk properties, homogenous/heterogenous catalysis, and the acidity of solvated transition metals for use in proteomics. Utilizing high-performance computers allows chemists to explore the d-block elements to aid in the analysis of experimental results or to explore new chemistry cheaply, safely, and greenly . Although a handful of high-performance computer cluster building recipes are available for general use, a free-open source recipe geared towards computational chemistry with compatibility for a broad range of computer hardware is provided. High level MO theory studies of coinage-metal trimers were done to study their potential energy surfaces. While exploring these potential energy surfaces, a novel, vibrationally bound, local minimum for the gold trimer was discovered, one of the first examples of bond angle isomerism. The normalized clustering energies of small metal clusters (n = 2-20) of the coinage metals were extrapolated to predict the cohesive energy of the bulk metal. The importance of spin orbit coupling for the binding energies of gold clusters was found. Density functional theory was used to calculate the binding energies of organic molecules including cyclohexane and benzene on a model of the rutile TiO2(110) surface, an important first step in heterogeneous catalysis of these species on a transition metal oxide. The calculated vibrational frequencies were used to predict reliable prefactors for analysis of temperature programmed desorption experiments. Mechanisms for the homogenous catalysis of the reduction of CO2 to formate using a triphosphine-ligated Cu(I) catalyst were developed. A mechanism of enhanced protonation involving transition metals in an electrospray ionization source in mass spectrometry for proteomic applications was developed.
Author:
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ISBN:
Category : Aeronautics
Languages : en
Pages : 836
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Author: Jorge Anibal Boscoboinik
Publisher:
ISBN:
Category : Monte Carlo method
Languages : en
Pages : 502
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Author: National Science Foundation (U.S.)
Publisher:
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Category : Federal aid to research
Languages : en
Pages : 258
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Author:
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ISBN:
Category : Power resources
Languages : en
Pages : 1010
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Author:
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Category : Aeronautics
Languages : en
Pages : 1264
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Author:
Publisher: UM Libraries
ISBN:
Category : Education, Higher
Languages : en
Pages : 28
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Author: United States. Congress. House. Committee on Science and Technology. Subcommittee on Energy Development and Applications
Publisher:
ISBN:
Category : Fossil fuels
Languages : en
Pages : 1160
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