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Search Results: 1 - 10 of 43280 matches for " San-Huang Ke "
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All-electron GW calculation for molecules: Ionization energy and electron affinity of conjugated molecules
San-Huang Ke
Physics , 2010, DOI: 10.1103/PhysRevB.84.205415
Abstract: An efficient all-electron G$^0$W$^0$ method and a quasiparticle selfconsistent GW (QSGW) method for molecules are proposed in the molecular orbital space with the full random phase approximation. The convergence with basis set is examined. As an application, the ionization energy ($I$) and electron affinity ($A$) of a series of conjugated molecules (up to 32 atoms) are calculated and compared to experiment. The QSGW result improves the G$^0$W$^0$ result and both of them are in significantly better agreement with experimental data than those from Hartree-Fock (HF) and hybrid density functional calculations, especially for $A$. The nearly correct energy gap and suppressed self-interaction error by the HF exchange make our method a good candidate for investigating electronic and transport properties of molecular systems.
Hydrogen storage in MOF-5: A van der Waals density functional theory study
Yue Huang,San-Huang Ke
Physics , 2012,
Abstract: Physisorption of hydrogen molecules in metal-organic frameworks (MOFs) provides a promising way for hydrogen storage, in which the van der Waals (vdW) interaction plays an important role but cannot described by the density functional theory (DFT). By using the vdW density functional (vdW-DF) method, we investigate systematically the binding energies of hydrogen molecules in MOF-5 crystal. We first examine the accuracy of this methodology by comparing its results with those from the correlated quantum chemistry methods for several fragment models cut out from the crystal. Good comparable accuracy is found. By performing calculations for the true crystal structure adsorbing one or multiple H$_2$ in the primitive cell, we show that these fragment models which have been focused previously cannot represent well the property of the crystal which cannot, however, be dealt with by the quantum chemistry methods. It is found that the binding energy with the organic linker is much smaller than with the metal oxide corner, which limits the H$_2$ loading. We show that this can be improved significantly (from 5.50 to 10.39 kJ/mol) by replacing the H atoms of the organic linker with F atoms which cause extra electrostatic interaction.
The infrared spectra of ABC-stacking tri- and tetra-layer graphenes studied by first-principles calculations
Yuehua Xu,San-Huang Ke
Physics , 2010, DOI: 10.1103/PhysRevB.84.245433
Abstract: The infrared absorption spectra of ABC-stacking tri- and tetra-layer graphenes are studied using the density functional theory. It is found that they exhibit very different characteristic peaks compared with those of AB-stacking ones, caused by the different stacking sequence and interlayer coupling. The anisotropy of the spectra with respect to the direction of the light electric field is significant. The spectra are more sensitive to the stacking number when the electric field is perpendicular to the graphene plane due to the interlayer polarization. The high sensitivities make it possible to identify the stacking sequence and stacking number of samples by comparing theory and experiment.
Contact Atomic Structure and Electron Transport Through Molecules
San-Huang Ke,Harold U. Baranger,Weitao Yang
Physics , 2004, DOI: 10.1063/1.1851496
Abstract: Using benzene sandwiched between two Au leads as a model system, we investigate from first principles the change in molecular conductance caused by different atomic structures around the metal-molecule contact. Our motivation is the variable situations that may arise in break junction experiments; our approach is a combined density functional theory and Green function technique. We focus on effects caused by (1) the presence of an additional Au atom at the contact and (2) possible changes in the molecule-lead separation. The effects of contact atomic relaxation and two different lead orientations are fully considered. We find that the presence of an additional Au atom at each of the two contacts will increase the equilibrium conductance by up to two orders of magnitude regardless of either the lead orientation or different group-VI anchoring atoms. This is due to a LUMO-like resonance peak near the Fermi energy. In the non-equilibrium properties, the resonance peak manifests itself in a large negative differential conductance. We find that the dependence of the equilibrium conductance on the molecule-lead separation can be quite subtle: either very weak or very strong depending on the separation regime.
Electron transport through single conjugated organic molecules: Basis set effects in ab initio calculations
San-Huang Ke,Harold U. Baranger,Weitao Yang
Physics , 2007, DOI: 10.1063/1.2770718
Abstract: We investigate electron transport through single conjugated molecules - including benzenedithiol, oligo-phenylene-ethynylenes of different lengths, and a ferrocene-containing molecule sandwiched between two gold electrodes with different contact structures - by using a single-particle Green function method combined with density functional theory calculation. We focus on the effect of the basis set in the ab initio calculation. It is shown that the position of the Fermi energy in the transport gap is sensitive to the molecule-lead charge transfer which is affected by the size of basis set. This can dramatically change, by orders of magnitude, the conductance for long molecules, though the effect is only minor for short ones. A resonance around the Fermi energy tends to pin the position of the Fermi energy and suppress this effect. The result is discussed in comparison with experimental data.
Quantum Interference Controlled Molecular Electronics
San-Huang Ke,Weitao Yang,Harold U. Baranger
Physics , 2008, DOI: 10.1021/nl8016175
Abstract: Quantum interference in coherent transport through single molecular rings may provide a mechanism to control current in molecular electronics. We investigate its applicability by using a single-particle Green function method combined with ab initio electronic structure calculations. We find that the quantum interference effect (QIE) depends strongly on the interaction between molecular pi states and contact sigma states. It is absent in small molecular rings with Au leads, such as benzene, due to strong pi-sigma hybridization, while it is preserved in large rings, such as [18]annulene, which then could be used to realize QIE transistors.
Addition Energies of Fullerenes and Nanotubes as Quantum Dots: The Role of Symmetry
San-Huang Ke,Harold U. Baranger,Weitao Yang
Physics , 2003, DOI: 10.1103/PhysRevLett.91.116803
Abstract: Using density-functional theory calculations, we investigate the addition energy (AE) of quantum dots formed of fullerenes or closed single-wall carbon nanotubes. We focus on the connection between symmetry and oscillations in the AE spectrum. In the highly symmetric fullerenes the oscillation period is large because of the large level degeneracy and Hund's rule. For long nanotubes, the AE oscillation is fourfold. Adding defects destroys the spatial symmetry of the tubes, leaving only spin degeneracy; correspondingly, the fourfold behavior is destroyed, leaving an even/odd behavior which is quite robust. We use our symmetry results to explain recent experiments. [Phys. Rev. Lett. 91, 116803 (2003).]
Models of Electrodes and Contacts in Molecular Electronics
San-Huang Ke,Harold U. Baranger,Weitao Yang
Physics , 2005, DOI: 10.1063/1.1993558
Abstract: Bridging the difference in atomic structure between experiments and theoretical calculations and exploring quantum confinement effects in thin electrodes (leads) are both important issues in molecular electronics. To address these issues, we report here, by using Au-benzenedithiol-Au as a model system, systematic investigations of different models for the leads and the lead-molecule contacts: leads with different cross-sections, leads consisting of infinite surfaces, and surface leads with a local nanowire or atomic chain of different lengths. The method adopted is a non-equilibrium Green function approach combined with density functional theory calculations for the electronic structure and transport, in which the leads and molecule are treated on the same footing. It is shown that leads with a small cross-section will lead to large oscillations in the transmission function, T(E), which depend significantly on the lead structure (orientation) because of quantum waveguide effects. This oscillation slowly decays as the lead width increases, with the average approaching the limit given by infinite surface leads. Local nanowire structures around the contacts induce moderate fluctuations in T(E), while a Au atomic chain (including a single Au apex atom) at each contact leads to a significant conductance resonance.
Plasmon excitations in planar sodium clusters
Bao-Ji Wang,San-Huang Ke
Physics , 2012, DOI: 10.1063/1.4739952
Abstract: The collective electronic excitation in planar sodium clusters is studied by time-dependent density functional theory calculations. The formation and development of the resonances in photoabsorption spectra are investigated in terms of the shape and size of the 2-dimensional (2-D) systems. The nature of these resonances is revealed by the frequency-resolved induced charge densities present on a real-space grid. For long double chains, the excitation is similar to that in long single atomic chains, showing longitudinal modes, end and central transverse modes. However, for 2-D planes consisting of ($n \times n$) atoms with $n$ up to 16, new 2-D characteristic modes emerge regardless of the symmetries considered. For a kick parallel to the plane, besides the equivalent end mode, mixed modes with contrary polarity occur, while for an impulse perpendicular to the plane there will be corner, side center, bulk center, and circuit modes. Our calculation reveals the importance of dimensionality for plasmon excitation and how it evolves from 1-D to 2-D.
Molecular Conductance: Chemical Trends of Anchoring Groups
San-Huang Ke,Harold U. Baranger,Weitao Yang
Physics , 2004, DOI: 10.1021/ja047367e
Abstract: Combining density functional theory calculations for molecular electronic structure with a Green function method for electron transport, we calculate from first principles the molecular conductance of benzene connected to two Au leads through different anchoring atoms -- S, Se, and Te. The relaxed atomic structure of the contact, different lead orientations, and different adsorption sites are fully considered. We find that the molecule-lead coupling, electron transfer, and conductance all depend strongly on the adsorption site, lead orientation, and local contact atomic configuration. For flat contacts the conductance decreases as the atomic number of the anchoring atom increases, regardless of the adsorption site, lead orientation, or bias. For small bias this chemical trend is, however, dependent on the contact atomic configuration: an additional Au atom at the contact with the (111) lead changes the best anchoring atom from S to Se although for large bias the original chemical trend is recovered.
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