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Theoretical investigations for molec...

Odbadrakh, Khorgolkhuu.

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Theoretical investigations for molecular electronic devices: Metal/semiconductor interfaces, capacitance of atomic scale wires, and organics on diamond surfaces.

Record Type:	Language materials, printed : Monograph/item
Title/Author:	Theoretical investigations for molecular electronic devices: Metal/semiconductor interfaces, capacitance of atomic scale wires, and organics on diamond surfaces./
Author:	Odbadrakh, Khorgolkhuu.
Description:	103 p.
Notes:	Adviser: Christopher Roland.
Contained By:	Dissertation Abstracts International68-06B.
Subject:	Physics, Condensed Matter. -
Online resource:	http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3269436
ISBN:	9780549077572

Theoretical investigations for molecular electronic devices: Metal/semiconductor interfaces, capacitance of atomic scale wires, and organics on diamond surfaces.
Odbadrakh, Khorgolkhuu.

Theoretical investigations for molecular electronic devices: Metal/semiconductor interfaces, capacitance of atomic scale wires, and organics on diamond surfaces. - 103 p.

Adviser: Christopher Roland.

Thesis (Ph.D.)--North Carolina State University, 2007.

This thesis presents three different investigations of materials systems, with possible applications in the area of molecular electronics.

ISBN: 9780549077572Subjects--Topical Terms:

1018743
Physics, Condensed Matter.

Theoretical investigations for molecular electronic devices: Metal/semiconductor interfaces, capacitance of atomic scale wires, and organics on diamond surfaces.
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005 20110830
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020 $a 9780549077572
035 $a (UMI)AAI3269436
035 $a AAI3269436
040 $a UMI $c UMI
100 1 $a Odbadrakh, Khorgolkhuu. $3 1285458
245 1 0 $a Theoretical investigations for molecular electronic devices: Metal/semiconductor interfaces, capacitance of atomic scale wires, and organics on diamond surfaces.
300 $a 103 p.
500 $a Adviser: Christopher Roland.
500 $a Source: Dissertation Abstracts International, Volume: 68-06, Section: B, page: 3850.
502 $a Thesis (Ph.D.)--North Carolina State University, 2007.
520 $a This thesis presents three different investigations of materials systems, with possible applications in the area of molecular electronics.
520 $a With density functional theory based simulations, we have investigated the binding of the amino acid glycine on two of the most prominent diamond surfaces---i.e., C(100) and C(111) (2 x 1)---with a focus on the associated energetics, charge transfer, electronic, and structural characteristics. With regards to the dimerized C(100) surface, interaction is mostly via the amide group of the glycine molecule and via a cycloaddition reaction whose activation barrier has been estimated via quantum chemistry methods. In contrast, the C(111) (2 x 1) surface was found to be mostly inert with respect to interactions with the glycine molecule.
520 $a Second part of this thesis presents theoretical investigations of electronic transport devices at atomic scale. One such device is a capacitance made of atomic wires, for which we present the results of ab initio investigation of the capacitance of Al nanowires. The systems considered include cross sectional areas for the wires: Al(100)(3 x 3), Al(100)(5 x 5), and Al(100)(7 x 7). First principles estimates of capacitance matrix coefficients for the systems are provided.
520 $a Also, we have characterized the fully self-consistent electronic properties of a prototypical metal/nanotube interface using a combined nonequilibrium Greens function and density functional theory based formalism, under different conditions of gate and bias voltages. Both carbon and boron nitride nanotubes between Al electrodes, were considered. The electronic properties of the interface are dominated both by a dipole and by metal induced gap states formed through the transfer of charge between the metal and the nanotube. In addition, first principles estimates---within the local density approximation---of the Schottky barrier heights are given.
590 $a School code: 0155.
650 4 $a Physics, Condensed Matter. $3 1018743
650 4 $a Physics, Molecular. $3 1018648
690 $a 0609
690 $a 0611
710 2 $a North Carolina State University. $3 1018772
773 0 $t Dissertation Abstracts International $g 68-06B.
790 $a 0155
790 1 0 $a Roland, Christopher, $e advisor
791 $a Ph.D.
792 $a 2007
856 4 0 $u http://pqdd.sinica.edu.tw/twdaoapp/servlet/advanced?query=3269436