The potential barrier at the apex of a single-wall carbon nanotube emitter is found to be strongly and nonlinearly dependent on the external applied field, due to a quantum mechanical mechanism instead of the correction of image potential in Fowler-Nordheim theory. The field enhancement factor depends on the applied field and is much smaller than that predicted by the classical theory. The field induced apex-vacuum barrier lowering is confirmed to be the essential mechanism for efficient field electron emission from capped carbon nanotubes.

A 1 µm long, field emitting, (5,5) single-walled, carbon nanotube (SWCNT) closed with a fullerene cap, and a similar open nanotube with hydrogen-atom termination, have been simulated using the MNDO (Modified Neglect of Diatomic Overlap) quantum-mechanical method. Both contain about 80 000 atoms. It is found that field penetration and band-bending, and various forms of chemically and electrically induced apex dipole, play roles. Field penetration may help to explain electroluminescence associated with field emitting carbon nanotubes. Charge-density oscillations, induced by the hydrogen adsorption, are also found. Many of the effects can be related to known effects that occur with metallic or semiconductor field emitters; this helps both to explain the effects and to unify our knowledge about field electron emitters. However, it is currently unclear how best to treat correlation-and-exchange effects when defining the CNT emission barrier. A new form of definition for the field enhancement factor (FEF) is used. Predicted FEF values for these SWCNTs are significantly less than values predicted by simple classical formulae. The FEF for the closed SWCNT decreases with applied field; the FEF for the H-terminated open SWCNT is less than the FEF for the closed SWCNT, but increases with applied field. Physical explanations for this behavior are proposed. Curved Fowler-Nordheim plots are predicted. Overall, the predicted field emission performance of the H-terminated open SWCNT is slightly better than that of the closed SWCNT, essentially because a C-H dipole is formed that reduces the height of the tunnelling barrier. In general, the physics of a charged SWCNT seems more complex than hitherto realised.

We present a cluster Gutzwiller mean-field study for ground states and time-evolution dynamics in the Bose-Hubbard ladder (BHL), which can be realized by loading Bose atoms in double-well optical lattices. In our cluster mean-field approach, we treat each double-well unit of two lattice sites as a coherent whole for composing the cluster Gutzwiller ansatz, which may remain some residual correlations in each two-site unit. For a unbiased BHL, in addition to conventional superfluid phase and integer Mott insulator phases, we find that there are exotic fractional insulator phases if the inter-chain tunneling is much stronger than the intra-chain one. The fractional insulator phases can not be found by using a conventional mean-field treatment based upon the single-site Gutzwiller ansatz. For a biased BHL, we find there appear single-atom tunneling and interaction blockade if the system is dominated by the interplay between the on-site interaction and the inter-chain bias. In the many-body Landau-Zener process, in which the inter-chain bias is linearly swept from negative to positive or vice versa, our numerical results are qualitatively consistent with the experimental observation [Nat. Phys. 7, 61 (2011)]. Our cluster bosonic Gutzwiller treatment is of promising perspectives in exploring exotic quantum phases and time-evolution dynamics of bosonic particles in superlattices.

The simulation of field electron emission from arrays of micrometer-long open-ended ͑5,5͒ carbon nanotubes is performed in the framework of quantum theory of many electrons. It is found that the applied external field is strongly screened when the spacing distance is shorter than the length of the carbon nanotubes. The optimal spacing distance is two to three times of the nanotube length, slightly depending on the applied external fields. The electric screening can be described by a factor that is an exponential function of the ratio of the spacing distance to the length of the carbon nanotubes. For a given length, the field enhancement factor decreases sharply as the screening factor is larger than 0.05. The simulation implies that the thickness of the array should be larger than a value, but it does not help the emission much by increasing the thickness a great deal.

Gold nanorods, mesoporous silica, gadolinia, folic acid, and polyethylene glycol (PEG) derivatives have been investigated due to their own advantages in cancer theranostics. However, it remains a great challenge to assemble these components into a stable unity with the diverse and enhanced functionality for more potential applications. Herein, as inspired by the first-principles calculation, a highly stable and safe all-in-one nanoprobe is fabricated via a novel nanoassembly strategy. Multiscale calculations were performed to address the atomistic bonding of a nanoprobe, heat necrosis of a tumor adjacent to the vasculature, and thermal diffusion in a photothermal circumstance, respectively. The nanoprobe gains an 8-fold increase in magnetic resonance imaging (MRI) relaxivity compared to the clinical gadolinium diethylenetriaminepentaacetate, achieving a significant MRI signal in vivo. Conjugated with folate-PEG, the nanoprobe can be effectively absorbed by tumoral cells, obtaining a vivid two-photon cell imaging. A specific multisite scheme for photothermal therapy of a solid tumor is proposed to improve low photothermal efficacy caused by thermal diffusion in a large tumor, leading to the successful cure of the mice with xenograft tumor sized 10−12 mm. In vitro and in vivo toxicity, long-term excretion data, and the recovery of the treated mice demonstrate that the theranostic nanoprobe possesses good biocompatibility and metabolism efficacy.