1,653 research outputs found
Experimentally Constrained Molecular Relaxation: The case of hydrogenated amorphous silicon
We have extended our experimentally constrained molecular relaxation
technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to
hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a
611-atom model with 22 % hydrogen were constructed. Starting from a random
configuration, using physically relevant constraints, {\it ab initio}
interactions and the experimental static structure factor, we construct
realistic models of hydrogenated amorphous silicon. Our models confirm the
presence of a high frequency localized band in the vibrational density of
states due to Si-H vibration that has been observed in a recent vibrational
transient grating measurements on plasma enhanced chemical vapor deposited
films of hydrogenated amorphous silicon.Comment: 13 pages, 4 figure
Theoretical study of Si+(2PJ)-RG complexes and transport of Si+(2PJ) in RG (RG = He – Ar)
We calculate accurate interatomic potentials for the interaction of a singly-charged silicon cation with a rare gas atom of helium, neon or argon. We employ the RCCSD(T) method, and basis sets of quadruple- and quintuple- quality; each point is counterpoise corrected and extrapolated to the basis set limit. We consider the lowest electronic state of the silicon atomic cation, Si+(2P), and calculate the interatomic potentials for the terms that arise from this: 2and 2+. We additionally calculate the interatomic potentials for the respective spin-orbit levels, and examine the effect on the spectroscopic parameters; we also derive effective ionic radii for C+ and Si+. Finally, we employ each set of potentials to calculate transport coefficients, and compare these to available data for Si+ in He
Effect of hydrogen on ground state structures of small silicon clusters
We present results for ground state structures of small SiH (2 \leq
\emph{n} \leq 10) clusters using the Car-Parrinello molecular dynamics. In
particular, we focus on how the addition of a hydrogen atom affects the ground
state geometry, total energy and the first excited electronic level gap of an
Si cluster. We discuss the nature of bonding of hydrogen in these
clusters. We find that hydrogen bonds with two silicon atoms only in SiH,
SiH and SiH clusters, while in other clusters (i.e. SiH,
SiH, SiH, SiH, SiH and SiH) hydrogen is bonded
to only one silicon atom. Also in the case of a compact and closed silicon
cluster hydrogen bonds to the cluster from outside. We find that the first
excited electronic level gap of Si and SiH fluctuates as a function
of size and this may provide a first principles basis for the short-range
potential fluctuations in hydrogenated amorphous silicon. Our results show that
the addition of a single hydrogen can cause large changes in the electronic
structure of a silicon cluster, though the geometry is not much affected. Our
calculation of the lowest energy fragmentation products of SiH clusters
shows that hydrogen is easily removed from SiH clusters.Comment: one latex file named script.tex including table and figure caption.
Six postscript figure files. figure_1a.ps and figure_1b.ps are files
representing Fig. 1 in the main tex
Two-Neutron Sequential Decay of O
A two-neutron unbound excited state of O was populated through a
(d,d') reaction at 83.4 MeV/nucleon. A state at (stat) (sys) keV with a width of MeV was observed above the
two-neutron separation energy placing it at 7.65 0.2 MeV with respect to
the ground state. Three-body correlations for the decay of O
O + show clear evidence for a sequential decay
through an intermediate state in O. Neither a di-neutron nor phase-space
model for the three-body breakup were able to describe these correlations
An ambipolar BODIPY derivative for a white exciplex OLED and cholesteric liquid crystal laser toward multifunctional devices
A new interface engineering method is demonstrated for the preparation of an efficient white organic light-emitting diode (WOLED) by embedding an ultrathin layer of the novel ambipolar red emissive compound 4,4-difluoro-2,6-di(4-hexylthiopen-2-yl)-1,3,5,7,8-pentamethyl-4-bora-3a,4a-diaza-s-indacene (bThBODIPY) in the exciplex formation region. The compound shows a hole and electron mobility of 3.3 × 10–4 and 2 × 10–4 cm2 V–1 s–1, respectively, at electric fields higher than 5.3 × 105 V cm–1. The resulting WOLED exhibited a maximum luminance of 6579 cd m–2 with CIE 1931 color coordinates (0.39; 0.35). The bThBODIPY dye is also demonstrated to be an effective laser dye for a cholesteric liquid crystal (ChLC) laser. New construction of the ChLC laser, by which a flat capillary with an optically isotropic dye solution is sandwiched between two dye-free ChLC cells, provides photonic lasing at a wavelength well matched with that of a dye-doped planar ChLC cell
The Layer 0 Inner Silicon Detector of the D0 Experiment
This paper describes the design, fabrication, installation and performance of
the new inner layer called Layer 0 (L0) that was inserted in the existing Run
IIa Silicon Micro-Strip Tracker (SMT) of the D0 experiment at the Fermilab
Tevatron collider. L0 provides tracking information from two layers of sensors,
which are mounted with center lines at a radial distance of 16.1 mm and 17.6 mm
respectively from the beam axis. The sensors and readout electronics are
mounted on a specially designed and fabricated carbon fiber structure that
includes cooling for sensor and readout electronics. The structure has a thin
polyimide circuit bonded to it so that the circuit couples electrically to the
carbon fiber allowing the support structure to be used both for detector
grounding and a low impedance connection between the remotely mounted hybrids
and the sensors.Comment: 28 pages, 9 figure
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