Quantum-mechanics simulation of carbon nanoclusters and their activities in reactions with molecular oxygen

Atomic and electronic structures of stable linear carbon chains on Ag-nanoparticles

“…Previous experimental [14,15] and theoretical [15,16] studies on carbon-based materials, demonstrated an enhancement in the chemical activity of graphene in the presence of a metallic substrate and especially in areas with defects [15]. Theoretical works predicted the instability of free-standing LCCs in an oxidative environment [17,18], which was further confirmed by experiments. [19] Surprisingly, reported in Ref.…”

Simulation of Doxorubicin Delivery via Glucosamine(ethylene glycol) Carrier

“…Certain techniques, specifically semi-empirical and ab initio methods, are useful for simulating molecular interactions for drug delivery applications. Zavodinsky and Mikhailenko [ 12 ] simulated reactions between carbon nanoclusters and molecular oxygen using a semi-empirical PM3 method and found that reactivity depended on the structure of clusters and on the positions of the reactive carbon atoms. Propylene oxide structure optimization can be performed using semi-empiracal and ab initio methods [ 13 ].…”

Graphenes, One of the Hottest Areas in the Nanotechnology: Attention of Chemists is Needed

“…A charge-density analysis shows that the origin of the increase in binding energy is the electronic charge transfer from the Li atom to graphene and the nanotube. The mechanism and energy characteristics (activation energy and enthalpy) of interaction of linear and graphene carbon nanoparticles with an oxygen molecule are investigated by semiempirical PM3 method [95]. The oxidation activation energy depends on the structure of clusters and the interposition of the O 2 molecule and a carbon cluster.…”