3,918 research outputs found
X-ray photoelectron spectroscopy studies of non-stoichiometric superconducting NbB2+x
Polycrystalline samples of NbB2+x with nominal composition (B/Nb) = 2.0, 2.1,
2.2, 2.3, 2.4 and 2.5 were studied by X-ray photoelectron spectroscopy (XPS).
The spectra revealed Nb and B oxides on the surface of the samples, mainly B2O3
and Nb2O5. After Ar ion etching the intensity of Nb and B oxides decreased. The
Nb 3d5/2 and B 1s core levels associated with the chemical states (B/Nb) were
identified and they do not change with etching time. The Binding Energy of the
Nb 3d5/2 and B 1s core levels increase as boron content increases, suggesting a
positive chemical shift in the core levels. On the other hand, analysis of
Valence Band spectra showed that the contribution of the Nb 4d states slightly
decreased while the contribution of the B 2p(pi) states increased as the boron
content increased. As a consequence, the electronic and superconducting
properties were substantially modified, in good agreement with band-structure
calculations.Comment: 10 pages, 7 figures, 1 tabl
Product state control of bi-alkali chemical reactions
We consider ultracold, chemically reactive scattering collisions of the
diatomic molecules KRb. When two such molecules collide in an ultracold gas, we
find that they are energetically forbidden from reacting to form the trimer
species KRb or RbK, hence can only react via the bond-swapping reaction
2KRb K + Rb. Moreover, the tiny energy released in this reaction
can in principle be set to zero by applying electric or microwave fields,
implying a means of controlling the available reaction channels in a chemical
reaction.Comment: 4 pages double column, 2 figures, 2 table
Ground state of two unlike charged colloids: An analogy with ionic bonding
In this letter, we study the ground state of two spherical macroions of
identical radius, but asymmetric bare charge ((Q_{A}>Q_{B})). Electroneutrality
of the system is insured by the presence of the surrounding divalent
counterions. Using Molecular Dynamics simulations within the framework of the
primitive model, we show that the ground state of such a system consists of an
overcharged and an undercharged colloid. For a given macroion separation the
stability of these ionized-like states is a function of the difference
((\sqrt{N_{A}}-\sqrt{N_{B}})) of neutralizing counterions (N_{A}) and (N_{B}).
Furthermore the degree of ionization, or equivalently, the degree of
overcharging, is also governed by the distance separation of the macroions. The
natural analogy with ionic bonding is briefly discussed.Comment: published versio
Realizing Colloidal Artificial Ice on Arrays of Optical Traps
We demonstrate how a colloidal version of artificial ice can be realized on
optical trap lattices. Using numerical simulations, we show that this system
obeys the ice rules and that for strong colloid-colloid interactions, an
ordered ground state appears. We show that the ice rule ordering can occur for
systems with as few as twenty-four traps and that the ordering transition can
be observed at constant temperature by varying the barrier strength of the
traps.Comment: 4 pages, 3 postscript figures; version to appear in Phys. Rev. Let
Structural motifs of biomolecules
Biomolecular structures are assemblies of emergent anisotropic building
modules such as uniaxial helices or biaxial strands. We provide an approach to
understanding a marginally compact phase of matter that is occupied by proteins
and DNA. This phase, which is in some respects analogous to the liquid crystal
phase for chain molecules, stabilizes a range of shapes that can be obtained by
sequence-independent interactions occurring intra- and intermolecularly between
polymeric molecules. We present a singularityfree self-interaction for a tube
in the continuum limit and show that this results in the tube being positioned
in the marginally compact phase. Our work provides a unified framework for
understanding the building blocks of biomolecules.Comment: 13 pages, 5 figure
Broad boron sheets and boron nanotubes: An ab initio study of structural, electronic, and mechanical properties
Based on a numerical ab initio study, we discuss a structure model for a
broad boron sheet, which is the analog of a single graphite sheet, and the
precursor of boron nanotubes. The sheet has linear chains of sp hybridized
sigma bonds lying only along its armchair direction, a high stiffness, and
anisotropic bonds properties. The puckering of the sheet is explained as a
mechanism to stabilize the sp sigma bonds. The anisotropic bond properties of
the boron sheet lead to a two-dimensional reference lattice structure, which is
rectangular rather than triangular. As a consequence the chiral angles of
related boron nanotubes range from 0 to 90 degrees. Given the electronic
properties of the boron sheets, we demonstrate that all of the related boron
nanotubes are metallic, irrespective of their radius and chiral angle, and we
also postulate the existence of helical currents in ideal chiral nanotubes.
Furthermore, we show that the strain energy of boron nanotubes will depend on
their radii, as well as on their chiral angles. This is a rather unique
property among nanotubular systems, and it could be the basis of a different
type of structure control within nanotechnology.Comment: 16 pages, 17 figures, 2 tables, Versions: v1=preview, v2=first final,
v3=minor corrections, v4=document slightly reworke
Vacancy complexes with oversized impurities in Si and Ge
In this paper we examine the electronic and geometrical structure of
impurity-vacancy complexes in Si and Ge. Already Watkins suggested that in Si
the pairing of Sn with the vacancy produces a complex with the Sn-atom at the
bond center and the vacancy split into two half vacancies on the neighboring
sites. Within the framework of density-functional theory we use two
complementary ab initio methods, the pseudopotential plane wave (PPW) method
and the all-electron Kohn-Korringa-Rostoker (KKR) method, to investigate the
structure of vacancy complexes with 11 different sp-impurities. For the case of
Sn in Si, we confirm the split configuration and obtain good agreement with EPR
data of Watkins. In general we find that all impurities of the 5sp and 6sp
series in Si and Ge prefer the split-vacancy configuration, with an energy gain
of 0.5 to 1 eV compared to the substitutional complex. On the other hand,
impurities of the 3sp and 4sp series form a (slightly distorted) substitutional
complex. Al impurities show an exception from this rule, forming a split
complex in Si and a strongly distorted substitutional complex in Ge. We find a
strong correlation of these data with the size of the isolated impurities,
being defined via the lattice relaxations of the nearest neighbors.Comment: 8 pages, 4 bw figure
Geometrical model for the native-state folds of proteins
We recently introduced a physical model [Hoang et al., P. Natl. Acad. Sci.
USA (2004), Banavar et al., Phys. Rev. E (2004)] for proteins which
incorporates, in an approximate manner, several key features such as the
inherent anisotropy of a chain molecule, the geometrical and energetic
constraints placed by the hydrogen bonds and sterics, and the role played by
hydrophobicity. Within this framework, marginally compact conformations
resembling the native state folds of proteins emerge as broad competing minima
in the free energy landscape even for a homopolymer. Here we show how the
introduction of sequence heterogeneity using a simple scheme of just two types
of amino acids, hydrophobic (H) and polar (P), and sequence design allows a
selected putative native fold to become the free energy minimum at low
temperature. The folding transition exhibits thermodynamic cooperativity, if
one neglects the degeneracy between two different low energy conformations
sharing the same fold topology.Comment: 12 pages, 3 figure
Geometry and symmetry presculpt the free-energy landscape of proteins
We present a simple physical model which demonstrates that the native state
folds of proteins can emerge on the basis of considerations of geometry and
symmetry. We show that the inherent anisotropy of a chain molecule, the
geometrical and energetic constraints placed by the hydrogen bonds and sterics,
and hydrophobicity are sufficient to yield a free energy landscape with broad
minima even for a homopolymer. These minima correspond to marginally compact
structures comprising the menu of folds that proteins choose from to house
their native-states in. Our results provide a general framework for
understanding the common characteristics of globular proteins.Comment: 23 pages, 5 figure
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