PubMed Health⌕ Search

Biomedical subjects

J G Hou

Publications and source records attributed to J G Hou.

At least 19 recordsLinked to original sources
PubMed2006

Conduction mechanism of Aviram-Ratner rectifiers with single pyridine-sigma-C(60) oligomers.

We present the electron transport of pyridyl aza[60]fulleroid oligomers, abbreviated as C(60)NPy, which is based on the donor-barrier-acceptor (D-sigma-A) architecture, at a single molecular scale using scanning tunneling microscopy. A rectifying effect is observed in the current-voltage characteristics. The theoretical calculation shows that the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) are well localized either on the Py moiety (donor) or on the C(60) moiety (acceptor), indicating the sigma-bridge decouples the LUMO and the HOMO of the donor and the acceptor, respectively. This structure accords well with the unimolecular rectifying model proposed by Aviram and Ratner [Chem. Phys. Lett. 1974, 29, 277]. The mechanism of the rectifying effect is understood by analyzing in detail the electron transport through energy levels of the donor and the acceptor of the C(60)NPy molecules. By directly comparing the experimental conductance peaks and the calculated density of states of the C(60)NPy, we find that the observed rectification is attributed to the asymmetric positioning of the LUMOs and the HOMOs of both sides of the acceptor and the donor of the C(60)NPy molecules with respect to the Fermi level of the electrodes. When a main voltage drop is over the molecule-electrode vacuum junction but a small fraction over the molecule itself, the shift of the energy levels between the donor and the acceptor will be small. This behavior deviates from the original proposal by Aviram and Ratner in which a large shift of the energy level is expected.

Journal Article↗
PubMed2006

Linear scaling calculation of maximally localized Wannier functions with atomic basis set.

We have developed a linear scaling algorithm for calculating maximally localized Wannier functions (MLWFs) using atomic orbital basis. An O(N) ground state calculation is carried out to get the density matrix (DM). Through a projection of the DM onto atomic orbitals and a subsequent O(N) orthogonalization, we obtain initial orthogonal localized orbitals. These orbitals can be maximally localized in linear scaling by simple Jacobi sweeps. Our O(N) method is validated by applying it to water molecule and wurtzite ZnO. The linear scaling behavior of the new method is demonstrated by computing the MLWFs of boron nitride nanotubes.

Journal Article↗
PubMed2006

One-dimensional transition metal-benzene sandwich polymers: possible ideal conductors for spin transport.

We investigate the electronic and magnetic properties of the proposed one-dimensional transition metal (TM = Sc, Ti, V, Cr, and Mn) -benzene (Bz) sandwich polymers by means of density functional calculations. [V(Bz)](infinity) is found to be a quasi-half-metallic ferromagnet, and half-metallic ferromagnetism is predicted for [Mn(Bz)](infinity). Moreover, we show that stretching the [TM(Bz)](infinity) polymers could have dramatic effects on their electronic and magnetic properties. The elongated [V(Bz)](infinity) displays half-metallic behavior, and [Mn(Bz)](infinity) stretched to a certain degree becomes an antiferromagnetic insulator. The possibilities to stabilize the ferromagnetic order in [V(Bz)](infinity) and [Mn(Bz)](infinity) polymers at finite temperatures are discussed. We suggest that the hexagonal bundles composed by these polymers might display intrachain ferromagnetic order at finite temperatures by introducing interchain exchange coupling.

Journal Article↗
PubMed2006

Single-electron tunneling spectroscopy of single C60 in double-barrier tunnel junction.

The single-electron tunneling (SET) spectroscopy of C(60) molecule in a double-barrier tunnel junction is investigated by combining the scanning tunneling spectroscopy experiment and the theoretical simulation using the modified orthodox theory. The interplay between the SET effect and the discrete energy levels of C(60) molecule is studied. Three types of SET spectroscopies with different characters are obtained, corresponding to different tunneling processes and consistent with the previous theoretical prediction. Both the charging mode and resonance mode can arouse the current increase in the SET spectroscopy. The resonance mode is realized mainly by two mechanisms, including the resonance when the electron spans the second junction after already spanning the first junction. Some previous confused results have been clarified. Our results show that three types of SET spectroscopies can be together examined to quantitatively determine the frontier orbitals of the nanostructure by identifying the modes of various current increases.

Journal Article↗
PubMed2006

Defects-enhanced dissociation of H2 on boron nitride nanotubes.

With the density-functional theory and nudged elastic band method, the adsorption and dissociation of the hydrogen molecule on the boron nitride (BN) nanotubes with and without defects are studied theoretically. Hydrogen molecule physically adsorbs on the surface of the BN layer and nanotubes. The dissociation of the hydrogen molecule on the surface of the perfect BN layer and nanotubes is endothermic, and the energy barrier reduces with the decrease of the diameter of the tubes, while it is still larger than 2.0 eV for the (7,0) BN nanotube. Antisite, carbon substitutional, vacancy, and Stone-Wales 5775 defects on the wall of the tube are considered. With the presence of the defects, the dissociation of the hydrogen molecule becomes exothermic and the dissociation barrier can be reduced to about 0.67 eV.

Journal Article↗
PubMed2006

Fine tuning photoluminescence properties of CdSe nanoparticles by surface states modulation.

Fine control of the photoluminescence properties of CdSe nanoparticles (NPs) dispersed in CHCl3 is achieved by simple adjustment of the NPs concentration, and the wavelength of photoluminescence emission of CdSe NPs can be tuned within the nanometer accuracy. The mechanism of the process is proposed to be relevant to the modulation of the surface states of NPs by the concentration. This solution-based approach offers an attractive and complementary process to the conventional band gap engineering of semiconductor NPs with fine tunable optical properties.

Journal Article↗
PubMed2005

Controllable template synthesis of Ni/Cu nanocable and Ni nanotube arrays: a one-step coelectrodeposition and electrochemical etching method.

We describe a new synthetic approach to fabricate Ni/Cu nanocable arrays by co-depositing nickel and copper atoms into the pores of anodic alumina membranes and to fabricate Ni nanotube arrays by selectively etching the Cu cores from the Ni/Cu nanocable arrays. The formation of the Ni-shelled Ni/Cu nanocables is attributed to the Ni ions adsorbed on the pore walls by a chemical complexation through hydroxyl groups. By varying electrodepositon parameters in this technique, we can control the lengths of nanocables and nanotubes, the shell thickness of the nanocables, and the wall thickness and surface morphology of the nanotubes.

Journal Article↗
PubMed2005

Spin-unrestricted linear-scaling electronic structure theory and its application to magnetic carbon-doped boron nitride nanotubes.

We present an extension of the density-matrix-based linear-scaling electronic structure theory to incorporate spin degrees of freedom. When the spin multiplicity of the system can be predetermined, the generalization of the existing linear-scaling methods to spin-unrestricted cases is straightforward. However, without calculations it is hard to determine the spin multiplicity of some complex systems, such as many magnetic nanostuctures and some inorganic or bioinorganic molecules. Here we give a general prescription to obtain the spin-unrestricted ground state of open-shell systems. Our methods are implemented into the linear-scaling trace-correcting density-matrix purification algorithm. The numerical atomic-orbital basis, rather than the commonly adopted Gaussian basis functions, is used. The test systems include O2 molecule and magnetic carbon-doped boron nitride (BN)(5,5) and BN(7,6) nanotubes. Using the newly developed method, we find that the magnetic moments in carbon-doped BN nanotubes couple antiferromagnetically with each other. Our results suggest that the linear-scaling spin-unrestricted trace-correcting purification method is very powerful to treat large magnetic systems.

Journal Article↗
PubMed2005

Controlling the Kondo effect of an adsorbed magnetic ion through its chemical bonding.

We report that the Kondo effect exerted by a magnetic ion depends on its chemical environment. A cobalt phthalocyanine molecule adsorbed on an Au111 surface exhibited no Kondo effect. Cutting away eight hydrogen atoms from the molecule with voltage pulses from a scanning tunneling microscope tip allowed the four orbitals of this molecule to chemically bond to the gold substrate. The localized spin was recovered in this artificial molecular structure, and a clear Kondo resonance was observed near the Fermi surface. We attribute the high Kondo temperature (more than 200 kelvin) to the small on-site Coulomb repulsion and the large half-width of the hybridized d-level.

Journal Article↗
PubMed2005

Single C59N molecule as a molecular rectifier.

We report a new kind of experimental realization of a molecular rectifier, which is based on a single azafullerene C59N molecule in a double-barrier tunnel junction via the single electron tunneling effect. An obvious rectifying effect is observed. The positive onset voltage is about 0.5-0.7 V, while the negative onset voltage is about 1.6-1.8 V. Theoretical analyses show that the half-occupied molecular orbital of the C59N molecule and the asymmetric shift of the molecular Fermi level when the molecule is charged are responsible for the molecular rectification.

Journal Article↗
PubMed2005

A first-principles study of (R)- and (S)-PPA Molecules on Cu(111).

The adsorption of (R)- and (S)-2-phenylpropionamide (PPA, C(9)H(11)ON) molecules on a Cu(111) surface has been investigated using the density functional method with supercell models. The adsorption orientations of both (R)- and (S)-PPA molecules on the surface are the same: the phenyl rings are approximately parallel to the Cu(111) surface and positioned in the hollow sites, the amino and methyl groups occupy two-bridge sites, and the carbonyl occupies the top site. After the adsorption, the bond lengths in the two enantiomers are almost unchanged, but the changes for two dihedral angles show differences, especially for (R)-PPA molecule. The first angles between the (N,C9,C7) plane and the (C9,C7,C6) plane are 19.4 and 0.7 degrees for (R)- and (S)-PPA molecules, respectively, and the second angles between the (C8,C7,C6) plane and the (C7,C6,C5) plane are 74.8 and 0.4 degrees for (R)- and (S)-PPA molecules, respectively. The adsorption energies of (R)- and (S)-PPA molecules are calculated to be -34 and -26 kJ mol(-1), respectively. The simulated scanning tunneling microscopy (STM) images of (R)- and (S)-PPA molecules on the Cu(111) surface display different features and are coincident with the experimental ones. The interaction between the adsorption molecule and the metal surface is found to be responsible for the discrimination of (R)- and (S)-PPA molecules on the surface.

Amides↗
PubMed2005

Synthesis of core/shell nanoparticles of Au/CdSe via Au-Cd bialloy precursor.

We present a novel method for the preparation of ultrasmall Au/CdSe core/shell particles. Au-Cd bialloy particles of 4.7 nm diameter were prepared as the precursor. The Cd component in the precursor reacted with the Se source at a temperature of 205 degrees C and was heated to 250 degrees C, leading to formation of a Au/CdSe core/shell structure. The sizes of Au/CdSe nanoparticles have a narrow distribution with an average size of 6.0 nm and Au core of 2.2 nm diameter. The X-ray diffraction pattern and the images of the high-resolution electron transmission microscopy show that the Au cores and the CdSe shells of Au/CdSe core/shell nanoparticles are both well crystallized, and the CdSe shells are in a cubic phase. The absorption spectrum of the Au/CdSe nanoparticles combines the absorption behaviors of the Au cores and the CdSe shells.

Journal Article↗
PubMed2005

Controllable synthesis and optical properties of novel ZnO cone arrays via vapor transport at low temperature.

Novel ZnO cone arrays with controllable morphologies have been synthesized on silicon (100) substrates by thermal evaporation of metal Zn powder at a low temperature of 570 degrees C without a metal catalyst. Clear structure evolutions were observed using scanning electron microscopy: well-aligned ZnO nanocones, double-cones with growing head cones attached by stem cones, and cones with straight hexagonal pillar were obtained as the distance between the source and the substrates was increased. X-ray diffraction shows that all cone arrays grow along the c-axis. Raman and photoluminescence spectra reveal that the optical properties of the buffer layer between the ZnO cone arrays and the silicon substrates are better than those of the ZnO cone arrays due to high concentration of Zn in the heads of the ZnO cone arrays and higher growth temperature of the buffer layer. The growth of ZnO arrays reveals that the cone arrays are synthesized through a self-catalyzed vapor-liquid-solid (VLS) process.

Journal Article↗
PubMed2004

Hydrogen adsorption on zigzag (8,0) boron nitride nanotubes.

The chemical adsorption of H atoms on an (8,0) zigzag boron nitride nanotube is studied using the density functional theory with the supercell method. One to four H atoms per 32 B and 32 N are considered. The results show that H atoms prefer to adsorb on the top sites of adjacent B and N atoms to form an armchair chain along the tube axis. An even-odd oscillation behavior of the adsorption energy of H atoms on the tube is found, and the average adsorption energy of even H atoms is obviously bigger than that of odd H atoms. The results can be understood with the frontier orbital theory. Based on this adsorption behavior, several high-symmetric structures of H adsorbed boron nitride nanotubes with 50% and 100% coverages are studied. The pairs of lines' pattern with 50% coverage has the biggest average adsorption energy per H(2) among the chosen configurations, corresponding to approximately 4 wt % hydrogen storage.

Journal Article↗
PubMed2004

Theoretical study of nitric oxide adsorption on Au clusters.

The adsorption properties of NO molecule on anionic, cationic, and neutral Au(n) clusters (n=1-6) are studied using the density functional theory with the generalized gradient approximation, and with the hybrid functional. For anionic and cationic clusters, the charge transfer between the Au clusters and NO molecule and the corresponding weakening and elongation of the N-O bond are essential factors of the adsorption. The neutral Au clusters have also remarkable adsorption ability to NO molecule. The adsorption energies of NO on the cationic clusters are generally greater than those on the neutral and anionic clusters.

Journal Article↗