arXiv subjects

Jian Ping Lu

Publications and source records attributed to Jian Ping Lu.

13 recordsLinked to original sources

arXiv2003

Quantum Interference Effects in Electronic Transport through Nanotube Contacts

Quantum interference has dramatic effects on electronic transport through nanotube contacts. In optimal configuration the intertube conductance can approach that of a perfect nanotube ($4e^2/h$). The maximum conductance increases rapidly with the contact length up to 10 nm, beyond which it exhibits long wavelength oscillations. This is attributed to the resonant cavity-like interference phenomena in the contact region. For two concentric nanotubes symmetry breaking reduces the maximum intertube conductance from $4e^2/h$ to $2e^2/h$. The phenomena discussed here can serve as a foundation for building nanotube electronic circuits and high speed nanoscale electromechanical devices.

cond-mat.mes-hall↗

arXiv2002

Quantum transport properties of ultrathin silver nanowires

The quantum transport properties of the ultrathin silver nanowires are investigated. For a perfect crystalline nanowire with four atoms per unit cell, three conduction channels are found, corresponding to three $s$ bands crossing the Fermi level. One conductance channel is disrupted by a single-atom defect, either adding or removing one atom. Quantum interference effect leads to oscillation of conductance versus the inter-defect distance. In the presence of multiple-atom defect, one conduction channel remains robust at Fermi level regardless the details of defect configuration. The histogram of conductance calculated for a finite nanowire (seven atoms per cross section) with a large number of random defect configurations agrees well with recent experiment.

cond-mat.mtrl-sci↗

arXiv2002

Binding energies and electronic structures of adsorbed titanium chains on carbon nanotubes

We have studied the binding energies and electronic structures of metal (Ti, Al, Au) chains adsorbed on single-wall carbon nanotubes (SWNT) using first principles methods. Our calculations have shown that titanium is much more favored energetically over gold and aluminum to form a continuous chain on a variety of SWNTs. The interaction between titanium and carbon nanotube significantly modifies the electronic structures around Fermi energy for both zigzag and armchair tubes. The delocalized 3d electrons from the titanium chain generate additional states in the band gap regions of the semiconducting tubes, transforming them into metals.

cond-mat.mtrl-sci↗

arXiv2001

Work functions of pristine and alkali-metal intercalated carbon nanotubes and bundles

The work functions (WF) of single-walled carbon nanotubes and bundles are studied using first principles methods. For individual metallic tubes, the WF is independent of the chirality and increase slightly with tube diameter. For semiconducting tubes, the WF (as defined by the HOMO energy) decreases rapidly. The WF of nanotube bundles ($\sim$ 5 eV) shows no clear dependence on the tube size and chirality, slightly higher than individual tubes. Calculations on finite tubes show no substantial difference in the tube end and the side wall. Upon alkali-metal intercalation, the WF decreases dramatically and the electronic states near the Fermi level are significantly modified. The metallic and semiconducting nanotubes bundles become indistinguishable.

cond-mat.mtrl-sci↗

arXiv2001

Gas molecule adsorption in carbon nanotubes and nanotube bundles

We studied various gas molecules (NO$_2$, O$_2$, NH$_3$, N$_2$, CO$_2$, CH$_4$, H$_2$O, H$_2$, Ar) on single-walled carbon nanotubes (SWNTs) and bundles using first principles methods. The equilibrium position, adsorption energy, charge transfer, and electronic band structures are obtained for different kinds of SWNTs. Most molecules adsorb weakly on SWNTs and can be either charge donor or acceptor to the nanotubes. We find the gas adsorption on the bundle interstitial and groove sties is stronger than that on an individual tube. The electronic properties of SWNTs are sensitive to the adsorption of certain gases such as NO$_2$ and O$_2$. Charge transfer and gas-induced charge fluctuation might significantly affect the transport properties of SWNTs. Our theoretical results are consistent with recent experiments.

cond-mat.mtrl-sci↗

arXiv2001

Pressure-induced metallization in solid boron

Different phases of solid boron under high pressure are studied by first principles calculations. The $α$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero around 160 GPa, where the material transforms to a weak metal. The metallicity, as measured by the density of states at the Fermi level, enhances as the pressure is further increased. The pressure-induced metallization can be attributed to the enhanced boron-boron interactions that cause bands overlap. These results are consist with the recently observed metallization and the associated superconductivity of bulk boron under high pressure (M.I.Eremets et al, Science{\bf 293}, 272(2001)).

cond-mat.mtrl-sci↗

arXiv2000

Contact resistance between carbon nanotubes

Quantum transport properties of intermolecular nanotube contacts are investigated. We find that atomic structure in the contact region plays important roles and resistance of contacts varies strongly with geometry and nanotube chirality. Nanotube end-end contacts have low resistance and show negative differential resistance (NDR) behavior. Contact resistance can be dramatically decreased by exerting small pressure/force between the tubes if the contact is commensurate. Significant variation and nonlinearity of contact resistance may lead to new device applications.

cond-mat.mes-hall↗

arXiv2000

First principles study of Li intercalated carbon nanotube ropes

We studied Li intercalated carbon nanotube ropes by using first principles methods. Our results show charge transfer between Li and C and small structural deformation of nanotube due to intercalation. Both inside of nanotube and the interstitial space are susceptible for intercalation. The Li intercalation potential of SWNT rope is comparable to that of graphite and almost independent of Li density up to around LiC$_2$, as observed in recent experiments. This density is significantly higher than that of Li intercalated graphite, making nanorope to be a promising candidate for anode material in battery applications.

cond-mat↗

arXiv1999

Atomic Scale Sliding and Rolling of Carbon Nanotubes

A carbon nanotube is an ideal object for understanding the atomic scale aspects of interface interaction and friction. Using molecular statics and dynamics methods different types of motion of nanotubes on a graphite surface are investigated. We found that each nanotube has unique equilibrium orientations with sharp potential energy minima. This leads to atomic scale locking of the nanotube. The effective contact area and the total interaction energy scale with the square root of the radius. Sliding and rolling of nanotubes have different characters. The potential energy barriers for sliding nanotubes are higher than that for perfect rolling. When the nanotube is pushed, we observe a combination of atomic scale spinning and sliding motion. The result is rolling with the friction force comparable to sliding.

cond-mat↗

arXiv1996

Gutzwiller Approximation in Degenerate Hubbard Models

Degenerate Hubbard models are studied using the Generalized-Gutzwiller-Approximation. It is found that the metal-insulator transition occurs at a finite correlation $U_c$ when the average number of electrons per lattice site is an integer. The critical $U_c$ depends sensitively on both the band degeneracy $N$ and the filling $x$. A derivation is presented for the general expression of $U_c(x,N)$ which reproduces all previously known Gutzwiller solutions, including that of the Boson Hubbard model. Effects of the lattice structure on the metal-insulator transition and the effective mass are discussed.

cond-mat↗

arXiv1994

Novel Magnetic Properties of Carbon Nanotubes

An external magnetic field is found to have strong effects on the electronic structure of carbon nanotubes. A field-induced metal-insulator transition is predicted for all pure nanotubes. In a weak field, nanotubes exhibit both large diamagnetic and paramagnetic responses which depend on the field direction, the position of the Fermi energy, the helicity, and the size of the nanotube. Universal scalings are found for the susceptibility as functions of the Fermi energy, the temperature, and the size of nanotubes. These results are in agreement with experiments.

cond-mat↗

arXiv1993

The Shape of Bucky Onions

The morphology of Bucky onions is investigated by {\it ab initio} calculations using Yang's new $O(N)$ method. It is found that for large single shell fullerenes with $I_h$ symmetry, the spherical morphology has the lower energy than that of polyhedrons. The formation energy per atom follows a simple scaling law. Including an estimate of inter-shell van de Waals interactions leads to the conclusion that spherical multiple shell Bucky onions are likely the most stable structure of large carbon clusters. These results are in good agreement with recent observation.

cond-mat↗

arXiv1993

Metal-Insulator Transitions in Degenerate Hubbard Models and A$_x$C$_{60}$

Mott-Hubbard metal-insulator transitions in $N$-fold degenerate Hubbard models are studied within the Gutzwiller approximation. For any rational filling with $x$ (integer) electrons per site it is found that metal-insulator transition occurs at a critical correlation energy $U_c(N,x)=U_c(N,2N-x)=γ(N,x)|\barε(N,x)|$, where $\barε$ is the band energy per particle for the uncorrelated Fermi-liquid state and $γ(N,x)$ is a geometric factor which increases linearly with $x$. We propose that the alkali metal doped fullerides $A_xC_{60}$ can be described by a 3-fold degenerate Hubbard model. Using the current estimate of band width and correlation energy this implies that most of ${\rm A_xC_{60}}$, at integer $x$, are Mott-Hubbard insulators and ${\rm A_3C_{60}}$ is a strongly correlated metal.

cond-mat↗