Hydrogen-induced disintegration of fullerenes and nanotubes: An ab initio study
نویسندگان
چکیده
We use ab initio density-functional calculations to study hydrogen-induced disintegration of single-wall and multiwall carbon fullerenes and nanotubes. Our results indicate that hydrogen atoms preferentially chemisorb along lines in sp2 bonded carbon nanostructures, locally weakening the carbon bonds and releasing stress. For particular structural arrangements, hydrogen helps to relieve the accumulated stress by inducing stepwise local cleavage leading to disintegration of the outermost wall.
منابع مشابه
Defective fullerenes and nanotubes as molecular magnets: An ab initio study
Using ab initio spin-density-functional calculations, we investigate the electronic and magnetic structures of a C60 fullerene during a structural transition to a nanotube segment by a series of Stone-Wales transformations. We find that partly opened intermediate cage structures may acquire a magnetic moment of several Bohr magnetons. Our results offer a possible explanation for the ferromagnet...
متن کاملPublished by the American Chemical Society
We model fullerene nanocages filled with hydrogen, of the general formula Hn@Ck, and study the capacity of such endohedral fullerenes to store hydrogen. It is shown using density functional theory that for large numbers of encapsulated hydrogen atoms, some of them become chemisorbed on the inner surface of the cage. A maximum of 58 hydrogen atoms inside a C60 cage is found to still remain a met...
متن کاملStudy of Dehydrogenation of Pressure-induced NaBH4 Structures Using Calculated NQCC Parameters
Nuclear quadrupole resonance (NQR) spectroscopy is an accurate method for determination of electric charge distribution around quadrupolar nuclei. Using ab initio computational methods, it is possible to calculate the Nuclear Quadrupole Coupling Constants (NQCCs) with high accuracy and obtain the useful structural information by using these parameters. Sodium Borohydride, NaBH4, is a metal hydr...
متن کاملHigh Stability of Faceted Nanotubes and Fullerenes of Multiphase Layered Phosphorus: A Computational Study.
We present a paradigm in constructing very stable, faceted nanotube and fullerene structures by laterally joining nanoribbons or patches of different planar phosphorene phases. Our ab initio density functional calculations indicate that these phases may form very stable, nonplanar joints. Unlike fullerenes and nanotubes obtained by deforming a single-phase planar monolayer at substantial energy...
متن کاملAb Initio Study of Chirality Effects Onphonon Spectra, Mechanical and Thermal Properties of Nearly Samediameter Single Wall Carbon Nanotubes
In this paper, we have used density functional perturbation theory (DFPT) and Pseudo-potential method to calculate the phonon spectrum, phonon density of states (DOS), specific heat capacity and mechanical properties of (5,5) armchair and (9,0) zigzag Single Wall Carbon Nanotubes (SWCNTs). Our calculations show that Young’s modulusfor (5,5) and (9,0) nanotubesare higher than 1TPa. We have also ...
متن کامل