Determining molecule–carbon surface adsorption energies using molecular mechanics and graphene nanostructures

The HSAB principle as a means to interpret the reactivity of carbon nanotubes

“…Many simple groups and molecules ( NH 2 [34,35], CN [35], CH 3 [35], CHOCH 2 [35], O 2 [30,[36][37][38], NO 2 [39][40][41], NH 3 [30,39,42], CO [30,43,44], H 2 [45]) and complex organic compounds [34,46] were studied. Current studies are limited only to two of them, i.e.…”

Supramolecular Crystal Engineering at the Solid–Liquid Interface from First Principles: Toward Unraveling the Thermodynamics of 2D Self‐Assembly

“…At the same time, with the advent of computational and modeling techniques, valuable data about intermolecular [19] and molecule-substrate interaction energies can be provided. [20] The combination of in-silico modeling with STM experimental data was used recently to unfold a semi-quantitative view of pattern formation in multicomponent systems. [15,21] The recent contribution by Lackinger and coworkers [15] represents a first step in bridging thermodynamic modeling and experiment.…”

Binding energies for alkane molecules on a carbon surface from gas–solid chromatography and molecular mechanics

“…Molecule-surface attraction was enhanced by placing two parallel nanostructures on the surface, and as the structures were brought closer together, a rougher surface was created. The actual Carbopack B surface is not expected to be exactly like the rough model surface, however the model surface was able to create calculated binding energies that closely agreed with experimentally determined binding energies [6]. MM2 parameters with no modifications have been found to be suitable to create models of smooth [7], porous [5], and rough [6] carbon surfaces, and these parameters have been used to compute binding energies, E * cal , that correlated well with experimental binding energies, E * .…”

“…These interactions may attract or repel and along with other factors, such as bond distance, bond angle, and torsion angle, can affect the most stable dihedral angle. Although not optimized for adsorption interactions, the standard augmented MM2 parameters developed by Allinger [3,4] have been found to be quite useful in prior molecule-surface binding energy studies [5][6][7] that examined the attraction of organic molecules to various carbon surfaces. VDW forces dominate the adsorption of neutral molecules on a carbon surface.…”

“…(N 2 BET area 90 m 2 /g, Micromeritics) [6]. Molecule-surface attraction was enhanced by placing two parallel nanostructures on the surface, and as the structures were brought closer together, a rougher surface was created.…”