scholarly journals Superior Contact for Single-Molecule Conductance: Electronic Coupling of Thiolate and Isothiocyanate on Pt, Pd, and Au

2010 ◽  
Vol 132 (2) ◽  
pp. 756-764 ◽  
Author(s):  
Chih-Hung Ko ◽  
Min-Jie Huang ◽  
Ming-Dung Fu ◽  
Chun-hsien Chen
Keyword(s):  
Single Molecule ◽  
Electronic Coupling

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2019 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli ◽  
Angel Jose Perez Jimenez
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2018 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

The Role of Electronic Coupling in Linear Porphyrin Arrays Probed by Single-Molecule Fluorescence Spectroscopy

2011 ◽  
Vol 17 (33) ◽  
pp. 9219-9225 ◽  
Author(s):  
Jaesung Yang ◽  
Ji-Eun Lee ◽  
Chang Yeon Lee ◽  
Naoki Aratani ◽  
Atsuhiro Osuka ◽  
...  
Keyword(s):  
Fluorescence Spectroscopy ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Single Molecule Fluorescence ◽  
Single Molecule Fluorescence Spectroscopy

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2019 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli ◽  
Angel Jose Perez Jimenez
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

scholarly journals Structure and Charge Transport Properties of CycloParaPhenylene Monolayers on Graphite

2018 ◽  
Author(s):  
Andrés Pérez-Guardiola ◽  
Juan-Carlos Sancho-Garcia ◽  
Luca Muccioli ◽  
Angel Jose Perez Jimenez
Keyword(s):  
Molecular Dynamics ◽  
Charge Transfer ◽  
Force Field ◽  
Charge Transport ◽  
Single Molecule ◽  
Electronic Coupling ◽  
Structural Pattern ◽  
Monomolecular Layers ◽  
Dynamics Simulations ◽  
Self Aggregation

<pre>We theoretically investigate, by means of atomistic molecular dynamics simulations employing a tailored and benchmarked force field, the nanoscale organization of cycloparaphenylene molecules when physisorbed on a graphite surface. The landing of a single molecule is first considered, to progressively deposit more molecules to finally reach the full coverage of the surface. This protocol allows to study, consequently, the mechanism and structural pattern of their self-aggregation. The interfacial morphologies obtained are then analyzed in terms of the electronic coupling between neighboring molecules, allowing thus to provide information about the associated charge-transfer phenomena which could take place in these highly organized monomolecular layers.</pre>

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