PubMed Health⌕ Search

Biomedical subjects

Jijun Zhao

Publications and source records attributed to Jijun Zhao.

14 recordsLinked to original sources
PubMed2007

Dual relationship between large gold clusters (antifullerenes) and carbon fullerenes: a new lowest-energy cage structure for Au50.

Recent theoretical prediction and experimental confirmation of cage configurations for Au clusters have stimulated considerable interest in finding novel gold clusters exhibiting high stability. We use a dual relationship between gold antifullerene cages with all triangular faces and carbon fullerenes with all degree 3 vertices to construct a large number of Au50 antifullerene cages by omnicapping and dualization procedures. Among these cages we find a new D6d cage as the lowest-energy configuration of Au50. The unusual stability of this new Au50 cage is associated with spherical aromaticity and sp-d hybridization.

Journal Article↗
PubMed2006

Atomic and electronic structures of fluorinated BN nanotubes: computational study.

The atomic and electronic structures of fluorinated BN nanotubes (BNNTs) were investigated by generalized gradient approximation (GGA) density functional theory (DFT). The reaction energies of F2 with pristine single-walled BNNTs to form fluorinated BNNTs are exothermic up to 50% coverage. At lower F coverages (below 50%), fluorines prefer external attachments to boron atoms and stay as far away as possible. At 50% F coverage, fluorines favor attachment to all the boron atoms of the outer surface energetically. Such preferable fluorination patterns and highly exothermic reaction energies hold true for double-walled (and multiwalled) BNNTs when the outer tube surface is considered. Fluorination transforms BNNTs into p-type semiconductors at low F coverages, while high F coverages convert BNNTs into p-type conductors. Therefore, the electronic and transport properties of BNNTs can be engineered by fluorination, and this provides potential applications for fluorinated BNNTs in nanoelectronics.

Journal Article↗
PubMed2006

The isolable matryoshka nesting doll icosahedral cluster [As@Ni12@As20]3- as a "superatom": analogy with the jellium cluster Al13- generated in the gas phase by laser vaporization.

The valence electrons in the recently reported icosahedral cluster [As@Ni(12)@As(20)](3-) with a Russian matryoshka nesting doll structure can be partitioned so that the central As atom has the rare gas configuration, as As(3-), and the intermediate Ni(12) icosahedron receives 40 electrons from the lone pairs of the outer As(20) dodecahedron to be isoelectronic with the Al(13)(-) jellium cluster found in molecular beam experiments.

Journal Article↗
PubMed2006

Comparative study of hydrogen adsorption on carbon and BN nanotubes.

The physisorption and chemisorption of hydrogen in BN nanotubes, investigated by density functional theory (DFT), were compared with carbon nanotubes. The physisorption of H2 on BN nanotubes is less favorable energetically than on carbon nanotubes; BN nanotubes cannot adsorb hydrogen molecules effectively in this manner. Chemisorption of H2 molecules on pristine BN nanotubes is endothermic. Consequently, perfect BN nanotubes are not good candidates for hydrogen storage by either mechanism. Other strategies must be utilized if BN nanotubes are to be employed as hydrogen storage media such as utilizing them as supporting media for hydrogen-absorbing metal nanoclusters.

Journal Article↗
PubMed2006

Structural and vibrational properties of solid nitromethane under high pressure by density functional theory.

The structural, vibrational, and electronic properties of solid nitromethane under hydrostatic pressure of up to 20 GPa have been studied using density functional theory. The changes of cell volume, the lattice constants, and the molecular geometry of solid nitromethane under hydrostatic loading are examined, and the bulk modulus B0 and its pressure derivative B0' are fitted from the volume-pressure relation. Our theoretical results are compared with available experiments. The change of electron band gap of nitromethane under high pressure is also discussed. Based on the optimized crystal structures, the vibrational frequencies for the internal and lattice modes of the nitromethane crystal at ambient and high pressures are computed, and the pressure-induced frequency shifts of these modes are discussed.

Chemistry, Physical↗
PubMed2006

True nanocable assemblies with insulating BN nanotube sheaths and conducting Cu nanowire cores.

Nanocable models comprised of BN nanotubes filled with close-packed Cu nanowires were investigated by gradient-corrected density functional theory (DFT) computations. The optimal distance between the sidewall of BN nanotubes and the atoms in a copper nanowire is about 0.35 nm, with a weak insertion energy (ca. -0.04 eV per Cu atom). Hence, such nanocables are assembled by weaker van der Waals (vdW) forces, rather than by chemical bonding interactions. The electronic band structures of the BN/Cu hybrid systems are superposition of those of the separate components, the BN nanotubes, and the Cu nanowires. Since charge density analyses show that the conduction electrons are distributed only on the copper atoms, charge transport will occur only in these inner nanowires, which are effectively insulated by the outer BN nanotubes. On the basis of these computational results, BN/Cu hybrid structures should be ideal nanocables.

Boron Compounds↗
PubMed2006

Effects of sidewall functionalization on conducting properties of single wall carbon nanotubes.

We investigated the conducting properties of functionalized single wall nanotubes (SWNTs) with a finite addend concentration. Robust differences are found between monovalent and divalent additions. For the former a small number of addends can significantly disrupt the ballistic conductance of nanotubes near the Fermi level. As the concentration increases the conductance decreases rapidly and approaches zero at addend to C ratio around 25%. In contrast, divalent functionalizations have weak effects, and the nanotube quantum conductance remains above 50% of that of a perfect tube even for an addend concentration as large as 25%. These differences can be attributed to the formation of impurity states near the Fermi level for monovalent additions, while divalent addends create impurity states far away from the Fermi level.

Electric Conductivity↗
PubMed2005

Hollow cages versus space-filling structures for medium-sized gold clusters: the spherical aromaticity of the Au50 cage.

Candidates for the lowest energy structures of medium-sized Au(n), n = 32, 38, 44, 50, and 56, clusters were evaluated using gradient-corrected DFT computations. Both hollow cage and space-filling conformations were considered. The cages were constructed using fullerene-based templates. The space-filling structures were generated by employing a genetic algorithm. We have found that the space-filling isomers were lower in energy except for two notable cases. Like Au(32) [Johansson, M. P.; Sundholm, D.; Vaara, J. Angew. Chem. Int. Ed. 2004, 43, 2678], a hollow cage configuration of Au(50) is more stable than its alternative space-filling isomeric forms. The unusual stabilities of the cage Au(32) and Au(50) can be attributed to spherical aromaticity; both exhibit large negative nucleus-independent chemical shifts and exceptionally large HOMO-LUMO gaps.

Journal Article↗
PubMed2004

Endohedral silicon fullerenes sinN (27 < or = N < or = 39).

We have performed an unbiased search for the lowest-energy geometric structures of medium-sized silicon clusters SiN (27 < or = N < or = 39) using a genetic algorithm and nonorthogonal-tight-binding method, followed by a refining and biased search using basin-hopping method coupled with density-functional theory. We show that the carbon fullerene cages are most likely generic cage motifs ("magic cages") to form low-lying stuffed-cage silicon clusters (beyond the size N > 27). An empirical rule that provides optimal "stuffing/cage" combinations for constructing low-energy endohedral silicon fullerenes is suggested, with a hope that it can provide guidance to future synthesis of "bucky" silicon.

Journal Article↗
PubMed2004

Optical excitation and absorption spectra of C50Cl10.

C50Cl10 [S. Y. Xie et al., Science 304, 699 (2004)] has been synthesized in large quantities enabling the capture of the labile fullerene C50. In this Communication, we report ab initio calculations on the optical excitation and absorption spectra of C50Cl10. We successfully explain and assign the measured UV-visible absorption spectrum of C50Cl10. The first singlet excitation for C50Cl10 is optically forbidden, and its optical absorption gap is redshifted by 0.6 eV (110 nm) relative to that of C60. We demonstrate that passivating C50 with 10 hydrogen atoms and replacing one Cl in C50Cl10 by one methoxy group lead to 100 nm blueshift and 90 nm redshift of the optical gap predicted for C50Cl10, respectively, suggesting C50 derivatives are suitable for tunable optical applications.

Journal Article↗
PubMed2003

Magnetism of transition-metal/carbon-nanotube hybrid structures.

It has long been established that by filling carbon nanotubes or coating on their surfaces with tran-sition metals, one-dimensional hybrid nanostructures can be synthesized. We found through ab initio calculations that such transition-metal/nanotube hybrid structures exhibit substantial magnetism. In particular, cobalt atoms packed inside a variety of carbon nanotubes offer strong spin polarization at the Fermi level as well as considerable magnetic moments. The results point to a new and promising approach that uses such metal-filled carbon nanotubes as devices for spin-polarized transport and to potential applications in the emerging field of spintronics.

Journal Article↗
PubMed2003

Tailorable acceptor C(60-n)B(n) and donor C(60-m)N(m) pairs for molecular electronics.

Our first-principles calculations demonstrate that C(60-n)B(n) and C(60-m)N(m) can be engineered as the acceptors and donors, respectively, needed for molecular electronics by properly controlling the dopant number n and m in C60. We show that acceptor C48B12 and donor C48N12 are promising components for molecular rectifiers, carbon nanotube-based n-p-n (p-n-p) transistors, and p-n junctions.

Journal Article↗
PubMed2003

Electronic and photonic properties of doped carbon nanotubes.

The idea of doping carbon nanotubes is attractive since it provides various possibilities for controlling the physical properties of carbon nanotubes. In this review, we have summarized recent progress on the experimental and theoretical studies of carbon nanotubes doped with nonmetals, alkali metals, transition metals, and clusters. The doping effects on the electronic, magnetic, transport, and optical properties of carbon nanotubes are reviewed. The related applications of carbon nanotubes in nanoelectronics, battery, field emission, spintronics, nonlinear optics, and chemical sensors are discussed.

Crystallization↗