Surface/interface electronic structure in C60 anchored aminothiolate self-assembled monolayer: An approach to molecular electronics

2004 ◽  
Vol 120 (13) ◽  
pp. 6214-6221 ◽  
Author(s):  
Archita Patnaik ◽  
Hiroyuki Setoyama ◽  
Nobuo Ueno
Keyword(s):  
Electronic Structure ◽  
Molecular Electronics ◽  
Self Assembled Monolayer ◽  
Self Assembled

Electronic structure of a heterostructure of an alkylsiloxane self-assembled monolayer on silicon

1998 ◽  
Vol 58 (24) ◽  
pp. 16491-16498 ◽  
Author(s):  
D. Vuillaume ◽  
C. Boulas ◽  
J. Collet ◽  
G. Allan ◽  
C. Delerue
Keyword(s):  
Electronic Structure ◽  
Self Assembled Monolayer ◽  
Self Assembled

Self Assembled Monolayer for Molecular Electronics

2005 ◽  
Vol 44 (1B) ◽  
pp. 566-569 ◽  
Author(s):  
Ja-Ryong Koo ◽  
Sang-Woo Pyo ◽  
Jun-Ho Kim ◽  
Hyun-Koo Lee ◽  
Young Kwan Kim
Keyword(s):  
Molecular Electronics ◽  
Self Assembled Monolayer ◽  
Self Assembled

scholarly journals A priori calculations of the free energy of formation from solution of polymorphic self-assembled monolayers

2015 ◽  
Vol 112 (45) ◽  
pp. E6101-E6110 ◽  
Author(s):  
Jeffrey R. Reimers ◽  
Dwi Panduwinata ◽  
Johan Visser ◽  
Yiing Chin ◽  
Chunguang Tang ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Density Functional ◽  
A Priori ◽  
Pyrolytic Graphite ◽  
Density Functional Theory Calculations ◽  
Self Assembled Monolayer ◽  
Atomic Structures ◽  
Wide Range ◽  
Entropy Effects ◽  
Self Assembled

Modern quantum chemical electronic structure methods typically applied to localized chemical bonding are developed to predict atomic structures and free energies for meso-tetraalkylporphyrin self-assembled monolayer (SAM) polymorph formation from organic solution on highly ordered pyrolytic graphite surfaces. Large polymorph-dependent dispersion-induced substrate−molecule interactions (e.g., −100 kcal mol−1 to −150 kcal mol−1 for tetratrisdecylporphyrin) are found to drive SAM formation, opposed nearly completely by large polymorph-dependent dispersion-induced solvent interactions (70–110 kcal mol−1) and entropy effects (25–40 kcal mol−1 at 298 K) favoring dissolution. Dielectric continuum models of the solvent are used, facilitating consideration of many possible SAM polymorphs, along with quantum mechanical/molecular mechanical and dispersion-corrected density functional theory calculations. These predict and interpret newly measured and existing high-resolution scanning tunnelling microscopy images of SAM structure, rationalizing polymorph formation conditions. A wide range of molecular condensed matter properties at room temperature now appear suitable for prediction and analysis using electronic structure calculations.

scholarly journals Putting David Craig’s Legacy to Work in Nanotechnology and Biotechnology

2016 ◽  
Vol 69 (12) ◽  
pp. 1331 ◽  
Author(s):  
Jeffrey R. Reimers
Keyword(s):  
Molecular Electronics ◽  
Inelastic Electron ◽  
Design Strategies ◽  
Self Assembled Monolayer ◽  
Visible Absorption ◽  
Adiabatic Theory ◽  
Assembled Monolayers ◽  
Self Assembled ◽  
Electron Transfer Processes ◽  
And Function

David Craig (1919–2015) left us with a lasting legacy concerning basic understanding of chemical spectroscopy and bonding. This is expressed in terms of some of the recent achievements of my own research career, with a focus on integration of Craig’s theories with those of Noel Hush to solve fundamental problems in photosynthesis, molecular electronics (particularly in regard to the molecules synthesized by Maxwell Crossley), and self-assembled monolayer structure and function. Reviewed in particular is the relation of Craig’s legacy to: the 50-year struggle to assign the visible absorption spectrum of arguably the world’s most significant chromophore, chlorophyll; general theories for chemical bonding and structure extending Hush’s adiabatic theory of electron-transfer processes; inelastic electron-tunnelling spectroscopy (IETS); chemical quantum entanglement and the Penrose–Hameroff model for quantum consciousness; synthetic design strategies for NMR quantum computing; Gibbs free-energy measurements and calculations for formation and polymorphism of organic self-assembled monolayers on graphite surfaces from organic solution; and understanding the basic chemical processes involved in the formation of gold surfaces and nanoparticles protected by sulfur-bound ligands, ligands whose form is that of Au0-thiyl rather than its commonly believed AuI-thiolate tautomer.

scholarly journals Electronic Structure of a Self-Assembled Monolayer with Two Surface Anchors: 6-Mercaptopurine on Au(111)

Langmuir ◽  
2018 ◽  
Vol 34 (20) ◽  
pp. 5696-5702 ◽  
Author(s):  
Cynthia C. Fernández ◽  
Evangelina Pensa ◽  
Pilar Carro ◽  
Roberto Salvarezza ◽  
Federico J. Williams
Keyword(s):  
Electronic Structure ◽  
Self Assembled Monolayer ◽  
Self Assembled

scholarly journals Electronic structure and polymerization of a self-assembled monolayer with multiple arene rings

2006 ◽  
Vol 74 (16) ◽  
Author(s):  
D.-Q. Feng ◽  
D. Wisbey ◽  
Ya. B. Losovyj ◽  
Y. Tai ◽  
M. Zharnikov ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Self Assembled Monolayer ◽  
Self Assembled
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