Functionalization of (n, 0) CNTs (n = 3–16) by uracil: DFT studies

Abstract

Density functional theory (DFT) calculations were performed to investigate stabilities and properties for uracil (U)-functionalized carbon nanotubes (CNTs). To this aim, the optimized molecular properties were evaluated for (n, 0) models of CNTs (n = 3-16) in the original and U-functionalized forms. The results indicated that the dipole moments and energy gaps were independent of tubular diameters whereas the binding energies showed that the U-functionalization could be better achieved for n = 8-11 curvatures of (n, 0) CNTs. Further studies based on the evaluated atomic-scale properties, including quadrupole coupling constants (CQ), indicated that the electronic properties of atoms could detect the effects of diameters variations of (n, 0) CNTs, in which the effects were very much significant for the atoms around the U-functionalization regions. Finally, the achieved results of singular U, original CNTs, and CNT-U hybrids were compared to each other to demonstrate the stabilities and properties for the U-functionalized (n, 0) CNTs.

Computational Studies of Furanone and its 5Methyl/5Phenyl Derivatives

“…To this aim, molecular properties have been evaluated for the original furanone and two of 5H derivatives to explore the effects of structural modifications in addition to molecular orbital properties of new structures (Table 1). Knowledge about subatomic unites properties for chemical structures could help to provide new structures based on desired proposes, which are very much important to introduce new compounds especially for treatments of living systems [13][14][15][16][17][18][19][20][21][22][23][24][25].…”

A dispersion‐corrected density functional theory study of the noncovalent interactions between nucleobases and carbon nanotube models containing stone–wales defects

“…A systematic study of the noncovalent interactions between CNTs and nucleobases is an essential task to yield powerful insights on the underlying phenomena occurring in these complexes. In this regard, theoretical studies play an important role for simulating specific scenarios . However, studies considering defects such as impurities, vacancies, Stone–Wales (SW) defects, as well as isolated pentagons and heptagons in CNTs are relatively scarce and sometimes controversial, despite of its particular importance for both covalent and noncovalent functionalization of CNTs.…”