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Modeling Conductance Variation Mechanisms in Single Molecule Junctions.

紀錄類型:	書目-電子資源 : Monograph/item
正題名/作者:	Modeling Conductance Variation Mechanisms in Single Molecule Junctions./
作者:	Shepard, Stuart C.
出版者:	Ann Arbor : ProQuest Dissertations & Theses, : 2021,
面頁冊數:	215 p.
附註:	Source: Dissertations Abstracts International, Volume: 83-02, Section: B.
Contained By:	Dissertations Abstracts International83-02B.
標題:	Physics. -
電子資源:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=28497502
ISBN:	9798534669671

Modeling Conductance Variation Mechanisms in Single Molecule Junctions.
Shepard, Stuart C.

Modeling Conductance Variation Mechanisms in Single Molecule Junctions. - Ann Arbor : ProQuest Dissertations & Theses, 2021 - 215 p.

Source: Dissertations Abstracts International, Volume: 83-02, Section: B.

Thesis (Ph.D.)--State University of New York at Binghamton, 2021.

This item must not be sold to any third party vendors.

Molecules serve as a unique platform to study fundamental transport processes on the nanoscale, revealing novel ways of designing sensors, switches, and logic units. Molecule-based electronic devices have the capability to continue, or oneday re-establish, Moore's Law, due to their high tunability, low-cost fabrication, small size, and high device density. Substantial increase in density is granted not only by their sub-nanometer size but also their ability to perform complex logical functions with an unknown limit on the number of logical units per molecule. To realize the potential of molecular electronics, design rules must be established to guide researchers through the vast molecule parameter design space. The advent of advanced microscopy techniques has enabled measurement of transport properties of single molecules. Density functional theory and accessible high-performance computing permit realistic modeling of single molecule junctions and provide a higher level of confidence to the interpretation of single molecule transportexperiments.In this thesis, density functional theory (DFT) and a nonequilibrium Green's functions (NEGF) method are used to study the various mechanisms which influence transport in single molecule junctions, including denticity, orientation, substitution of electron withdrawing and donating groups, atomic dynamics, solvent effects, and conformation. Important findings include an unintuitive inverse correlation between denticity and conductance, a controllable though relatively small variation in conductance using different chemical substituents which can be understood from gas phase ionization potentials, and results which suggest a polar solvent stabilized twisted molecular state, using a wholistic approach combining explicit solvent, ab initio molecular dynamics (AIMD), and NEGF-DFT calculations.All research was carried out in close collaboration with colleagues performing state-of-the-art single molecule conductance (SMC) measurements. The insights gained through the partnership of experiment with theoretical modeling allows for better design of controllable molecular devices with novel functionality.

ISBN: 9798534669671Subjects--Topical Terms:

516296
Physics.
Subjects--Index Terms:

Density functional theory

Modeling Conductance Variation Mechanisms in Single Molecule Junctions.
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500 $a Source: Dissertations Abstracts International, Volume: 83-02, Section: B.
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506 $a This item must not be sold to any third party vendors.
520 $a Molecules serve as a unique platform to study fundamental transport processes on the nanoscale, revealing novel ways of designing sensors, switches, and logic units. Molecule-based electronic devices have the capability to continue, or oneday re-establish, Moore's Law, due to their high tunability, low-cost fabrication, small size, and high device density. Substantial increase in density is granted not only by their sub-nanometer size but also their ability to perform complex logical functions with an unknown limit on the number of logical units per molecule. To realize the potential of molecular electronics, design rules must be established to guide researchers through the vast molecule parameter design space. The advent of advanced microscopy techniques has enabled measurement of transport properties of single molecules. Density functional theory and accessible high-performance computing permit realistic modeling of single molecule junctions and provide a higher level of confidence to the interpretation of single molecule transportexperiments.In this thesis, density functional theory (DFT) and a nonequilibrium Green's functions (NEGF) method are used to study the various mechanisms which influence transport in single molecule junctions, including denticity, orientation, substitution of electron withdrawing and donating groups, atomic dynamics, solvent effects, and conformation. Important findings include an unintuitive inverse correlation between denticity and conductance, a controllable though relatively small variation in conductance using different chemical substituents which can be understood from gas phase ionization potentials, and results which suggest a polar solvent stabilized twisted molecular state, using a wholistic approach combining explicit solvent, ab initio molecular dynamics (AIMD), and NEGF-DFT calculations.All research was carried out in close collaboration with colleagues performing state-of-the-art single molecule conductance (SMC) measurements. The insights gained through the partnership of experiment with theoretical modeling allows for better design of controllable molecular devices with novel functionality.
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