Molecular and Nano Electronics:Analysis, Design and Simulation

J.M. Seminario (Eds.)0444527257, 9780444527257

The aim of Molecular and Nano Electronics: Analysis, Design and Simulation is to draw together contributions from some of the most active researchers in this new field in order to illustrate a theory guided-approach to the design of molecular and nano-electronics. The field of molecular and nano-electronics has driven solutions for a post microelectronics era, where microelectronics dominate through the use of silicon as the preferred material and photo-lithography as the fabrication technique to build binary devices (transistors). The construction of such devices yields gates that are able to perform Boolean operations and can be combined with computational systems, capable of storing, processing, and transmitting digital signals encoded as electron currents and charges. Since the invention of the integrated circuits, microelectronics has reached increasing performances by decreasing strategically the size of its devices and systems, an approach known as scaling-down, which simultaneously allow the devices to operate at higher speeds. * Provides a theory-guided approach to the design of molecular and nano-electronics * Includes solutions for researchers working in this area * Contributions from some of the most active researchers in the field of nano-electronics

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Table of contents :
Content:
Preface
Page vi
Jorge M. Seminario

Chapter 1 Metal—molecule—semiconductor junctions:An ab initio analysis Original Research Article
Pages 1-54
Luis A. Agapito, Jorge M. Seminario

Chapter 2 Bio-molecular devices for terahertz frequency sensing Original Research Article
Pages 55-81
Ying Luo, Boris L. Gelmont, Dwight L. Woolard

Chapter 3 Charge delocalization in (n, 0) model carbon nanotubes Original Research Article
Pages 82-95
Peter Politzer, Jane S. Murray, Monica C. Concha

Chapter 4 Analysis of programmable molecular electronic systems Original Research Article
Pages 96-140
Yuefei Ma, Jorge M. Seminario

Chapter 5 Modeling molecular switches: a flexible molecule anchored to a surface Original Research Article
Pages 141-162
Bidisa Das, Shuji Abe

Chapter 6 Semi-empirical simulations of carbon nanotube properties under electronic perturbations Original Research Article
Pages 163-186
Yan Li, Umberto Ravaioli

Chapter 7 Nonequilibrium Green’s function modeling of the quantum transport of molecular electronic devices Original Research Article
Pages 187-204
Pawel Pomorski, Khorgolkhuu Odbadrakh, Celeste Sagui, Christopher Roland

Chapter 8 The gDFTB tool for molecular electronics Original Research Article
Pages 205-232
A. Pecchia, L. Latessa, A. Gagliardi, Th. Frauenheim, A. Di Carlo

Chapter 9 Theory of quantum electron transport through molecules as the bases of molecular devices Original Research Article
Pages 233-246
M. Tsukada, K. Mitsutake, K. Tagami

Chapter 10 Time-dependent transport phenomena Original Research Article
Pages 247-284
G. Stefanucci, S. Kurth, E.K.U. Gross, A. Rubio

Index
Pages 285-286