Si/C/H ReaxFF Reactive Potential for Silicon Surfaces Grafted with Organic Molecules

2018 ◽  
Vol 122 (41) ◽  
pp. 23515-23527 ◽  
Author(s):  
Federico A. Soria ◽  
Weiwei Zhang ◽  
Patricia A. Paredes-Olivera ◽  
Adri. C. T. van Duin ◽  
Eduardo M. Patrito
Keyword(s):  
Organic Molecules ◽  
Silicon Surfaces ◽  
Reactive Potential

Assembly of Organic Molecules on Silicon Surfaces via the Si−N Linkage

1999 ◽  
Vol 121 (2) ◽  
pp. 454-455 ◽  
Author(s):  
W. F. Bergerson ◽  
J. A. Mulder ◽  
R. P. Hsung ◽  
X.-Y. Zhu
Keyword(s):  
Organic Molecules ◽  
Silicon Surfaces

Characterization of vapor phase deposited organic molecules on silicon surfaces

1997 ◽  
Vol 358 (1-2) ◽  
pp. 258-262 ◽  
Author(s):  
S. Dieckhoff ◽  
R. Höper ◽  
V. Schlett ◽  
T. Gesang ◽  
W. Possart ◽  
...  
Keyword(s):  
Vapor Phase ◽  
Organic Molecules ◽  
Silicon Surfaces

scholarly journals Strategies for the attachment of organic functional groups to silicon surfaces and measurement of vapor pressure of ionic liquids

2015 ◽  
Author(s):  
◽  
Yuan Li
Keyword(s):  
Ionic Liquids ◽  
Vapor Pressure ◽  
Photoelectron Spectroscopy ◽  
Organic Molecules ◽  
Chemical Sensor ◽  
Silicon Surfaces ◽  
Vapor Pressures ◽  
The Family ◽  
Knudsen Effusion Method ◽  
The Relationship

Surface modifications of silicon surfaces have been studied for several decades. There are several approaches for attaching organic molecules with specific functionalities to these surfaces, utilizing both the selectivity of organic molecules, and the electronic properties of silicon. In this thesis we describe two strategies for attaching a fluorophore to chemically modified Si (100) surfaces as the base of a chemical sensor. The Si surfaces are characterized using X-ray Photoelectron Spectroscopy (XPS) and these results were presented and discussed. Ionic liquids represent a relatively new group of compounds that are thermally stable with very low vapor pressures. These unique properties enable ionic liquids to be used in a variety of applications. As the family of ionic liquids keeps growing, there is a need for vapor pressure and thermodynamic data for the vast majority of ionic liquids. In this thesis, the Knudsen effusion method is used to determine the vapor pressure of several ionic liquids in the temperature range of 380 to 420K. The relationship between the structure of ionic liquids and vapor pressure was discussed based on the vapor pressure data. "

Functionalization of Porous Silicon Surfaces by Solution-Phase Reactions with Alcohols and Grignard Reagents

1998 ◽  
Vol 536 ◽  
Author(s):  
N. Y. Kim ◽  
P. E. Laibinis
Keyword(s):  
Porous Silicon ◽  
Room Temperature ◽  
Organic Molecules ◽  
Solution Phase ◽  
Silicon Surfaces ◽  
Covalent Attachment ◽  
Grignard Reagents ◽  
X Ray ◽  
Reaction Proceeds ◽  
Support Evidence

AbstractThis paper describes the covalent attachment of various organic molecules to the hydrogenterminated surface of porous silicon using alcohols and Grignard reagents. With alcohols, the chemical reaction forms Si-O-C attachments to the silicon substrate and requires modest heating (40–70 °C). With Grignard reagents, the reaction proceeds at room temperature and forms a covalent film that is attached by Si-C bonds to the silicon support. Evidence for these reactions is provided by infrared and x-ray photoelectron spectroscopies.

Thermal Functionalization of Hydrogen-Terminated Porous Silicon Surfaces with Terminal Alkenes and Aldehydes

2000 ◽  
Vol 638 ◽  
Author(s):  
Rabah Boukherroub ◽  
David J. Lockwood ◽  
Danial D. M. Wayner ◽  
Leigh T. Canham
Keyword(s):  
Porous Silicon ◽  
Diffuse Reflectance ◽  
Organic Molecules ◽  
Silicon Surfaces ◽  
Organic Monolayers ◽  
Chemical Reagent ◽  
X Ray ◽  
Chemically Modified ◽  
Terminal Alkenes ◽  
Diffuse Reflectance Infrared

AbstractH-terminated porous silicon (PSi) surfaces were chemically modified with terminal alkenes and aldehydes at high temperature to yield organic monolayers covalently attached to the surface through Si-C and Si-O-C bonds, respectively. Diffuse reflectance infrared Fouriertransform and X-ray photoelectron spectroscopies have been used to characterize the surfaces. Derivatized surfaces retain the PSi photoluminescence. Chemography was used to monitor the chemical changes of the PSi surface when exposed to 100% humidity in air. Organic monolayers linked through Si-C bonds are found to be highly resistant and have shown a better protection of the surface against corrosion compared to surfaces that are linked through Si-O-C bonds. The surface functionalized with ethyl undecylenate exhibits an even higher passivation of the surface through the presence of small amounts of oxide, which are induced by traces of water present in this chemical reagent, along with organic molecules attached to the surface.

Integrating Organic Molecules to Silicon Surfaces

1999 ◽  
Vol 576 ◽  
Author(s):  
X.-Y. Zhu ◽  
J. A. Mulder ◽  
R. P. Hsung ◽  
W. F. Bergerson ◽  
A. Gasser ◽  
...  
Keyword(s):  
Silicon Surface ◽  
Organic Molecules ◽  
Functional Group ◽  
Silicon Surfaces ◽  
General Strategy ◽  
Thermally Stable ◽  
Organic Monolayers

ABSTRACTWe present a general strategy for the efficient assembly of organic molecules directly onto the silicon surface via Si-N and Si-O linkages. This is achieved from the reaction between an amine or an alcohol functional group and a chlorinated Si surface. The resulting organic monolayers are thermally stable. These methods are applicable for the assembly of a variety of functional organic molecules in both vacuum environment and solution phases.

Room Temperature Negative Differential Resistance through Individual Organic Molecules on Silicon Surfaces

Nano Letters ◽  
2004 ◽  
Vol 4 (1) ◽  
pp. 55-59 ◽  
Author(s):  
Nathan P. Guisinger ◽  
Mark E. Greene ◽  
Rajiv Basu ◽  
Andrew S. Baluch ◽  
Mark C. Hersam
Keyword(s):  
Negative Differential Resistance ◽  
Room Temperature ◽  
Organic Molecules ◽  
Differential Resistance ◽  
Silicon Surfaces

SMALL MOLECULES ADSORBED ON SILICON SURFACES: TWO CASES THROUGH TIME

2017 ◽  
Vol 24 (06) ◽  
pp. 1830001 ◽  
Author(s):  
MARILENA CARBONE
Keyword(s):  
Small Molecules ◽  
Electronic Structures ◽  
Adsorption Mechanism ◽  
Organic Molecules ◽  
Dissociative Adsorption ◽  
Silicon Surfaces ◽  
Small Organic Molecules ◽  
Adsorption Mechanisms ◽  
Open Case ◽  
Silicon Based

The adsorption of small organic molecules on silicon surfaces has been long a subject of investigations, as it provides the fundamental basis of silicon-based technologies in many fields. Several approaches were used, both theoretical and experimental, on many types of adsorbate-substrate systems aiming at determining preferential sites and geometries of adsorption, stable configurations, transition barriers, adsorption mechanisms, electronic structures among others. The research efforts, though, did not always bring to conclusive arguments and on some systems investigations are still going on following the evolution of the experimental techniques and computational methods. In this review, two case studies are reported: benzene and methanol on Si(100)2[Formula: see text]1, i.e. examples of a molecular and a dissociative adsorption. The adsorption of benzene on Si(100)2[Formula: see text]1 is still an open case, as it may adsorb in di-[Formula: see text] or tetra-[Formula: see text] bonded configurations, but contrasting evidences have been reported so far, on which of the two is the most stable one and the debate is still open. The adsorption of methanol is less controversial and it is widely accepted it is dissociative with breakage of the O–H at low coverages. But also in this case, investigations are going on to elucidate the adsorption mechanism.

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