Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes.

Title Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes.
Authors Y. Lee; D.G. Kwon; G. Kim; Y.K. Kwon
Journal Phys Chem Chem Phys
DOI 10.1039/c6cp08122c
Abstract

Using density functional theory, we investigate the adsorption properties of acetylsalicylic acid (aspirin) on the outer surfaces of a (10,0) carbon nanotube (CNT) and a (8,0) triazine-based graphitic carbon nitride nanotube (CNNT). The adsorption energies for the CNNT and CNT are 0.67 and 0.51 eV, respectively, and hence, the aspirin molecule binds more strongly to the CNNT. The stronger adsorption energy for the binding to the CNNT is ascribed to the high reactivity of its nitrogen atoms with high electron affinity. The CNNT exhibits local electric dipole moments that cause strong charge redistribution in the adsorbed aspirin molecule. The influence of an external electric field on the adsorption of aspirin on the nanotubes is explored by examining modifications in their electronic band structures, partial densities of states, and charge distributions. An electric field applied along a particular direction is found to induce molecular states of aspirin that lie within the in-gap region of the CNNT. This implies that the CNNT can be potentially utilized for the detection of aspirin.

Citation Y. Lee; D.G. Kwon; G. Kim; Y.K. Kwon.Ab initio study of aspirin adsorption on single-walled carbon and carbon nitride nanotubes.. Phys Chem Chem Phys. 2017;19(11):80768081. doi:10.1039/c6cp08122c

Related Elements

Carbon

See more Carbon products. Carbon (atomic symbol: C, atomic number: 6) is a Block P, Group 14, Period 2 element. Carbon Bohr ModelThe number of electrons in each of Carbon's shells is 2, 4 and its electron configuration is [He]2s2 2p2. In its elemental form, carbon can take various physical forms (known as allotropes) based on the type of bonds between carbon atoms; the most well known allotropes are diamond, graphite, amorphous carbon, glassy carbon, and nanostructured forms such as carbon nanotubes, fullerenes, and nanofibers . Carbon is at the same time one of the softest (as graphite) and hardest (as diamond) materials found in nature. It is the 15th most abundant element in the Earth's crust, and the fourth most abundant element (by mass) in the universe after hydrogen, helium, and oxygen. Carbon was discovered by the Egyptians and Sumerians circa 3750 BC. It was first recognized as an element by Antoine Lavoisier in 1789.

Nitrogen

See more Nitrogen products. Nitrogen is a Block P, Group 15, Period 2 element. Its electron configuration is [He]2s22p3. Nitrogen is an odorless, tasteless, colorless and mostly inert gas. It is the seventh most abundant element in the universe and it constitutes 78.09% (by volume) of Earth's atmosphere. Nitrogen was discovered by Daniel Rutherford in 1772.

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