[Show abstract][Hide abstract] ABSTRACT: To promote possible applications of graphene in molecular identification based on stacking effects, in particular in recognizing aromatic amino acids and even sequencing nucleobases in life sciences, we comprehensively study the interaction between graphene segments and different cyclic organic hydrocarbons including benzene (C6H6), cyclohexane (C6H12), benzyne (C6H4), cyclohexene (C6H10), 1,3-cyclohexadiene (C6H8(1)) and 1,4-cyclohexadiene (C6H8(2)), using the density-functional tight-binding (DFTB) method. Interestingly, we find obviously different characteristics in Raman vibrational and ultraviolet visible absorption spectra of the small molecules adsorbed on the graphene sheet. Specifically, we find that both spectra involve clearly different characteristic peaks, belonging to the different small molecules upon adsorption, with the ones of ionized molecules being more substantial. Further analysis shows that the adsorptions are almost all due to the presence of dispersion energy in neutral cases and involve charge transfer from the graphene to the small molecules. In contrast, the main binding force in the ionic adsorption systems is the electronic interaction. The results present clear signatures that can be used to recognize different kinds of aromatic hydrocarbon rings on graphene sheets. We expect that our findings will be helpful for designing molecular recognition devices using graphene.
[Show abstract][Hide abstract] ABSTRACT: We report possible cage-like nanostructures formed by a representative amino acid, serine octamers and decamers, determined by binding energy calculations and molecular dynamic simulations using the density functional tight-binding method. We used the l-handed serine to construct complex conformers linked by hydrogen bonds. We found the structures linked by -COOH···O=C- to be the most stable conformers and the calculation of the vibrational modes of complexes further illustrated this result. We attempted to apply our cage-like structures to the delivery of C(20) and cycloserine as model molecules. Our results may shed light on the design of cage-like biocompatible complexes for drug delivery.
[Show abstract][Hide abstract] ABSTRACT: Silicon is the leading semiconductor material in microelectronic industry. Owing to the large surface to volume ratio, low-dimensional Si nanostructures, for instance, silicon quantum dots exhibit diverse electronic and optical properties. Passivating the surface of Si nanostructures by a suitable species is thereby required to stabilize and engineer the dot properties in different environment. Recent theoretical advances in the investigation of the excited state properties of silicon quantum dots (QDs) are reviewed in this article. The theoretical calculations reveal that the excited state relaxation is prevalent in hydrogenated silicon nanoparticles. Stokes shift due to structure relaxation in the excited state varies with the particle size. It is therefore desirable to minimize Stokes shift for the purpose of maximizing its quantum yield or efficiency in photoluminescence applications. Consequently, surface functionalization by a suitable species turns out to be the most effective avenue. Determination of proper passivating agent is of outmost importance to satisfy the practical necessity. All these intermingled factors are briefly addressed in this article.
Journal of Cluster Science 24(2). · 1.11 Impact Factor