367 research outputs found
First-Principles Studies of Hydrogenated Si(111)--77
The relaxed geometries and electronic properties of the hydrogenated phases
of the Si(111)-77 surface are studied using first-principles molecular
dynamics. A monohydride phase, with one H per dangling bond adsorbed on the
bare surface is found to be energetically favorable. Another phase where 43
hydrogens saturate the dangling bonds created by the removal of the adatoms
from the clean surface is found to be nearly equivalent energetically.
Experimental STM and differential reflectance characteristics of the
hydrogenated surfaces agree well with the calculated features.Comment: REVTEX manuscript with 3 postscript figures, all included in uu file.
Also available at http://www.phy.ohiou.edu/~ulloa/ulloa.htm
Split-off dimer defects on the Si(001)2x1 surface
Dimer vacancy (DV) defect complexes in the Si(001)2x1 surface were
investigated using high-resolution scanning tunneling microscopy and first
principles calculations. We find that under low bias filled-state tunneling
conditions, isolated 'split-off' dimers in these defect complexes are imaged as
pairs of protrusions while the surrounding Si surface dimers appear as the
usual 'bean-shaped' protrusions. We attribute this to the formation of pi-bonds
between the two atoms of the split-off dimer and second layer atoms, and
present charge density plots to support this assignment. We observe a local
brightness enhancement due to strain for different DV complexes and provide the
first experimental confirmation of an earlier prediction that the 1+2-DV
induces less surface strain than other DV complexes. Finally, we present a
previously unreported triangular shaped split-off dimer defect complex that
exists at SB-type step edges, and propose a structure for this defect involving
a bound Si monomer.Comment: 8 pages, 7 figures, submitted to Phys. Rev.
Silicon-based molecular electronics
Molecular electronics on silicon has distinct advantages over its metallic
counterpart. We describe a theoretical formalism for transport through
semiconductor-molecule heterostructures, combining a semi-empirical treatment
of the bulk silicon bandstructure with a first-principles description of the
molecular chemistry and its bonding with silicon. Using this method, we
demonstrate that the presence of a semiconducting band-edge can lead to a novel
molecular resonant tunneling diode (RTD) that shows negative differential
resistance (NDR) when the molecular levels are driven by an STM potential into
the semiconducting band-gap. The peaks appear for positive bias on a p-doped
and negative for an n-doped substrate. Charging in these devices is compromised
by the RTD action, allowing possible identification of several molecular
highest occupied (HOMO) and lowest unoccupied (LUMO) levels. Recent experiments
by Hersam et al. [1] support our theoretical predictions.Comment: Author list is reverse alphabetical. All authors contributed equally.
Email: rakshit/liangg/ ghosha/[email protected]
Back-Reaction In Lightcone QED
We consider the back-reaction of quantum electrodynamics upon an electric
field E(x_+) = - A'_-(x_+) which is parallel to x^3 and depends only on the
lightcone coordinate x_+ = (x^0 + x^3)/\sqrt{2}. Novel features are that the
mode functions have simple expressions for arbitrary A_-(x_+), and that one
cannot ignore the usual lightcone ambiguity at zero + momentum. Each mode of
definite canonical momenta k_+ experiences pair creation at the instant when
its kinetic momentum p_+=k_+ - e A_-(x_+) vanishes, at which point operators
from the surface at x_- =-\infty play a crucial role. Our formalism permits a
more explicit and complete derivation of the rate of particle production than
is usually given. We show that the system can be understood as the infinite
boost limit of the analogous problem of an electric field which is homogeneous
on surfaces of constant x^0.Comment: 37 pages, 2 figures, LaTeX 2 epsilo
Adsorption of benzene on Si(100) from first principles
Adsorption of benzene on the Si(100) surface is studied from first
principles. We find that the most stable configuration is a
tetra--bonded structure characterized by one C-C double bond and four
C-Si bonds. A similar structure, obtained by rotating the benzene molecule by
90 degrees, lies slightly higher in energy. However, rather narrow wells on the
potential energy surface characterize these adsorption configurations. A
benzene molecule impinging on the Si surface is most likely to be adsorbed in
one of three different di--bonded, metastable structures, characterized
by two C-Si bonds, and eventually converts into the lowest-energy
configurations. These results are consistent with recent experiments.Comment: 4 pages, RevTex, 2 PostScript gzipped figure
The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study
Recent low-temperature scanning tunneling experiments have challenged the
generally accepted picture of buckled silicon dimers as the ground state
reconstruction of the Si(100) surface. Together with the symmetric dimer model
of the surface suggested by quantum chemistry calculations on small clusters,
these findings question our general understanding of electronic correlations at
surfaces and its proper description within density functional theory. We
present quantum Monte Carlo calculations on large cluster models of the
symmetric and buckled surface, and conclude that buckling remains energetically
more favorable even when the present-day best treatment of electronic
correlation is employed.Comment: 5 pages, Revtex, 10 figure
Blueberry polyphenols increase lifespan and thermotolerance in Caenorhabditis elegans
The beneficial effects of polyphenol compounds in fruits and vegetables are mainly extrapolated from in vitro studies or short-term dietary supplementation studies. Due to cost and duration, relatively little is known about whether dietary polyphenols are beneficial in whole animals, particularly with respect to aging. To address this question, we examined the effects of blueberry polyphenols on lifespan and aging of the nematode, Caenorhabditis elegans, a useful organism for such a study. We report that a complex mixture of blue-berry polyphenols increased lifespan and slowed aging-related declines in C. elegans. We also found that these benefits did not just reflect antioxidant activity in these compounds. For instance, blueberry treatment increased survival during acute heat stress, but was not protective against acute oxidative stress. The blueberry extract consists of three major fractions that all contain antioxidant activity. However, only one fraction, enriched in proanthocyanidin compounds, increased C. elegans lifespan and thermotolerance. To further determine how polyphenols prolonged C. elegans lifespan, we analyzed the genetic requirements for these effects. Prolonged lifespan from this treatment required the presence of a CaMKII pathway that mediates osmotic stress resistance, though not other pathways that affect stress resistance and longevity. In conclusion, polyphenolic compounds in blueberries had robust and reproducible benefits during aging that were separable from antioxidant effects
Multiple configurations of N-methylpyrrole binding on Si(111)-7ร7
The adsorption configurations of N-methylpyrrole on Si(111)-7ร7 were investigated using high-resolution electron energy-loss spectroscopy, x-ray photoelectron spectroscopy (XPS), scanning tunneling microscopy (STM), and density function theory calculations. Compared to physisorbed N-methylpyrrole, chemisorbed molecules present a different vibrational feature at 2886 cm-1 attributable to ฮฝ[(Si)Csp3-H] in addition to the vibrational features of (sp2)Cฮฑ-H (3106 cm-1), (sp2)Cฮฒ-H (3050 cm-1), and CโH of CH3 (2944 cm-1) stretching modes, demonstrating the direct interaction between C=C bonds and Si(111)-7ร7. The major change of N 1s XPS spectrum of N-methylpyrrole upon chemisorption strongly suggests the coexistence of two chemisorption states, further confirmed in the strong dependence of STM image features on the sample bias together with statistical analysis. The concurrent occurrence of [4+2] and [2+2] cycloadditions is proposed to account for these two adsorption configurations of N-methylpyrrole on Si(111)-7ร
Quantitative Image Analysis Reveals Distinct Structural Transitions during Aging in Caenorhabditis elegans Tissues
Aging is associated with functional and structural declines in many body systems, even in the absence of underlying disease. In particular, skeletal muscles experience severe declines during aging, a phenomenon termed sarcopenia. Despite the high incidence and severity of sarcopenia, little is known about contributing factors and development. Many studies focus on functional aspects of aging-related tissue decline, while structural details remain understudied. Traditional approaches for quantifying structural changes have assessed individual markers at discrete intervals. Such approaches are inadequate for the complex changes associated with aging. An alternative is to consider changes in overall morphology rather than in specific markers. We have used this approach to quantitatively track tissue architecture during adulthood and aging in the C. elegans pharynx, the neuromuscular feeding organ. Using pattern recognition to analyze aged-grouped pharynx images, we identified discrete step-wise transitions between distinct morphologies. The morphology state transitions were maintained in mutants with pharynx neurotransmission defects, although the pace of the transitions was altered. Longitudinal measurements of pharynx function identified a predictive relationship between mid-life pharynx morphology and function at later ages. These studies demonstrate for the first time that adult tissues undergo distinct structural transitions reflecting postdevelopmental events. The processes that underlie these architectural changes may contribute to increased disease risk during aging, and may be targets for factors that alter the aging rate. This work further demonstrates that pattern analysis of an image series offers a novel and generally accessible approach for quantifying morphological changes and identifying structural biomarkers
Co-Regulation of the DAF-16 Target Gene, cyp-35B1/dod-13, by HSF-1 in C. elegans Dauer Larvae and daf-2 Insulin Pathway Mutants
Insulin/IGF-I-like signaling (IIS) has both cell autonomous and non-autonomous functions. In some cases, targets through which IIS regulates cell-autonomous functions, such as cell growth and metabolism, have been identified. In contrast, targets for many non-autonomous IIS functions, such as C. elegans dauer morphogenesis, remain elusive. Here, we report the use of genomic and genetic approaches to identify potential non-autonomous targets of C. elegans IIS. First, we used transcriptional microarrays to identify target genes regulated non-autonomously by IIS in the intestine or in neurons. C. elegans IIS controls expression of a number of stress response genes, which were differentially regulated by tissue-restricted IIS. In particular, expression of sod-3, a MnSOD enzyme, was not regulated by tissue-restricted IIS on the microarrays, while expression of hsp-16 genes was rescued back to wildtype by tissue restricted IIS. One IIS target regulated non-autonomously by age-1 was cyp-35B1/dod-13, encoding a cytochrome P450. Genetic analysis of the cyp-35B1 promoter showed both DAF-16 and HSF-1 are direct regulators. Based on these findings, we propose that hsf-1 may participate in the pathways mediating non-autonomous activities of age-1 in C. elegans
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