Molecular Surface Modeling and Meshing

2002 ◽  
Vol 18 (3) ◽  
pp. 199-210 ◽  
Author(s):  
P. Laug ◽  
H. Borouchaki
Keyword(s):  
Surface Modeling ◽  
Molecular Surface

Molecular, Surface, Thermodynamic Properties and Biodegradability of Nonionic Surfactants Based on Castor Oil

2009 ◽  
Vol 46 (5) ◽  
pp. 272-278 ◽  
Author(s):  
E. A. M. Gad ◽  
E. M. S. Azzam ◽  
I. Aiad ◽  
W. I. M. El-azab
Keyword(s):  
Thermodynamic Properties ◽  
Castor Oil ◽  
Nonionic Surfactants ◽  
Molecular Surface

Hardness and HOMO-LUMO Gap Probed by the Helium Atom Pushing the Molecular Surface of the First-Row Hydride Molecules

2003 ◽  
Vol 68 (12) ◽  
pp. 2344-2354 ◽  
Author(s):  
Edyta Małolepsza ◽  
Lucjan Piela
Keyword(s):  
Helium Atom ◽  
Pauli Exclusion Principle ◽  
Structure Change ◽  
Molecular Surface ◽  
Exclusion Principle ◽  
Probe Position ◽  
Repulsion Energy ◽  
Ionic Dissociation ◽  
Probe Site ◽  
Homo Lumo

A molecular surface defined as an isosurface of the valence repulsion energy may be hard or soft with respect to probe penetration. As a probe, the helium atom has been chosen. In addition, the Pauli exclusion principle makes the electronic structure change when the probe pushes the molecule (at a fixed positions of its nuclei). This results in a HOMO-LUMO gap dependence on the probe site on the isosurface. A smaller gap at a given probe position reflects a larger reactivity of the site with respect to the ionic dissociation.

scholarly journals Study of the Molecule Adsorption Process during the Molecular Doping

Nanomaterials ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 1899
Author(s):  
Mattia Pizzone ◽  
Maria Grazia Grimaldi ◽  
Antonino La La Magna ◽  
Neda Rahmani ◽  
Silvia Scalese ◽  
...  
Keyword(s):  
Density Functional ◽  
Electrical Characterization ◽  
Molecular Surface ◽  
Doping Profile ◽  
Electrical Measurements ◽  
Self Assembled Monolayer ◽  
Depth Study ◽  
Molecular Doping ◽  
Dopant Atoms ◽  
Molecular Layers

Molecular Doping (MD) involves the deposition of molecules, containing the dopant atoms and dissolved in liquid solutions, over the surface of a semiconductor before the drive-in step. The control on the characteristics of the final doped samples resides on the in-depth study of the molecule behaviour once deposited. It is already known that the molecules form a self-assembled monolayer over the surface of the sample, but little is known about the role and behaviour of possible multiple layers that could be deposited on it after extended deposition times. In this work, we investigate the molecular surface coverage over time of diethyl-propyl phosphonate on silicon, by employing high-resolution morphological and electrical characterization, and examine the effects of the post-deposition surface treatments on it. We present these data together with density functional theory simulations of the molecules–substrate system and electrical measurements of the doped samples. The results allow us to recognise a difference in the bonding types involved in the formation of the molecular layers and how these influence the final doping profile of the samples. This will improve the control on the electrical properties of MD-based devices, allowing for a finer tuning of their performance.

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