相关论文: Stabilization of molecular hydrogen-bonded chains …

We study the low temperature phase behavior of hydrogen within a bundle of carbon nanotubes. Because the carbon environment weakens the attraction between molecules within the same interstitial channel (IC), the ground state of the…

A class of highly symmetric silicon carbide fullerene-like cage nanoclusters with carbon atoms inside the Si_20 cage and with high stability are presented. The Generalized Gradient Approximation of Density Functional Theory (GGA-DFT) is…

Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…

Nanotubes align molecules into one dimensional chains creating collective states through the coupling of the molecular transition dipole moments. These collective excitations have strong fluorescence, narrow bandwidth, and shifted…

Fundamentally new families of carbon single walled nanotubes are proposed. These nanotubes, called graphynes, result from the elongation of covalent interconnections of graphite-based nanotubes by the introduction of yne groups. Similarly…

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…

Applying pressure around megabar is indispensable in the synthesis of high-temperature superconducting hydrides, such as SH$_3$ and LaH$_{10}$. Stabilizing the high-pressure phase of hydride around ambient condition is a severe challenge.…

The poor thermal conductivity of bulk polymers may be enhanced by combining them with high thermal conductivity materials such as carbon nanotubes. Different from random doping, we find that the aligned carbon nanotube-polyethylene…

A pristine suspended carbon nanotube is a near ideal environment to host long-lived quantum states. For this reason, they have been used as the core element of qubits and to explore numerous condensed matter physics phenomena. One of the…

New forms of carbon-based materials have received great attention, and the developed materials have found many applications in nanotechnology. Interesting novel carbon structures include the carbon peapods, which are comprised of fullerenes…

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes, with different degrees of eccentricity at 300K. We found a water structural transition between tubular-like to single-file for the (7,7)…

DNA nanotubes are tubular structures composed of DNA crossover molecules. We present a bottom up approach for construction and characterization of these structures. Various possible topologies of nanotubes are constructed such as 6-helix,…

We compared the diffusion of water confined in armchair and zigzag carbon nanotubes for rigid and flexible water models. Using one rigid model, TIP4P/2005, and two flexible models, SPC/Fw and SPC/FH, we found that the number of the number…

We use molecular dynamics simulations to study the diffusion of water inside deformed carbon nanotubes with different degrees of deformation at 300 K. We found that the number of hydrogen bonds that water forms depends on nanotube topology,…

Polymer nanofibers with high thermal conductivities and outstanding thermal stabilities are highly desirable in heat transfer-critical applications such as thermal management, heat exchangers and energy storage. In this work, we unlock the…

The stability of graphene nanoribbons in the presence of typical atmospheric molecules is systematically investigated by means of density functional theory. We calculate the edge formation free energy of five different edge configurations…

Carbon nanotube networks are one of the candidate materials to function as malleable, transparent, conducting films, with the technologically promising application of being used as flexible electronic displays. Nanotubes disorderly…

Long linear carbon chains encapsulated inside carbon nanotubes are a very close realization of carbyne, the truly one-dimensional allotrope of carbon. Here we study individual pairs of double-walled carbon nanotubes and encapsulated linear…

Electron mobility due to electron-phonon interaction is investigated for fully fluorinated/hydrogenated zig-zag carbon nanotubes containing one-dimensional alternating chains of carbon atoms with $\pi$-bonds. The behavior of mobility…

Suspended carbon nanotubes hosting electrostatically defined quantum dots allow for exceptionally strong and tunable electromechanical coupling as well as mechanical modes that can reach the quantum ground state of motion simply by…