130 research outputs found
Towards unified understanding of conductance of stretched monatomic contacts
When monatomic contacts are stretched, their conductance behaves in
qualitatively different ways depending on their constituent atomic elements.
Under a single assumption of resonance formation, we show that various
conductance behavior can be understood in a unified way in terms of the
response of the resonance to stretching. This analysis clarifies the crucial
roles played by the number of valence electrons, charge neutrality, and orbital
shapes.Comment: 2 figure
Schottky barrier heights at polar metal/semiconductor interfaces
Using a first-principle pseudopotential approach, we have investigated the
Schottky barrier heights of abrupt Al/Ge, Al/GaAs, Al/AlAs, and Al/ZnSe (100)
junctions, and their dependence on the semiconductor chemical composition and
surface termination. A model based on linear-response theory is developed,
which provides a simple, yet accurate description of the barrier-height
variations with the chemical composition of the semiconductor. The larger
barrier values found for the anion- than for the cation-terminated surfaces are
explained in terms of the screened charge of the polar semiconductor surface
and its image charge at the metal surface. Atomic scale computations show how
the classical image charge concept, valid for charges placed at large distances
from the metal, extends to distances shorter than the decay length of the
metal-induced-gap states.Comment: REVTeX 4, 11 pages, 6 EPS figure
First-principles study of the effect of charge on the stability of a diamond nanocluster surface
Effects of net charge on the stability of the diamond nanocluster are investigated using the first-principles pseudopotential method with the local density approximation. We find that the charged nanocluster favors the diamond phase over the reconstruction into a fullerene-like structure. Occupying the dangling bond orbitals in the outermost surface, the excess charge can stabilize the bare diamond surface and destabilize the C-H bond on the hydrogenated surface. In combination with recent experimental results, our calculations suggest that negative charging could promote the nucleation and further growth of low-pressure diamond.open8
Association studies of up to 1.2 million individuals yield new insights into the genetic etiology of tobacco and alcohol use
Tobacco and alcohol use are leading causes of mortality that influence risk for many complex diseases and disorders 1 . They are heritable 2,3 and etiologically related 4,5 behaviors that have been resistant to gene discovery efforts 6–11 . In sample sizes up to 1.2 million individuals, we discovered 566 genetic variants in 406 loci associated with multiple stages of tobacco use (initiation, cessation, and heaviness) as well as alcohol use, with 150 loci evidencing pleiotropic association. Smoking phenotypes were positively genetically correlated with many health conditions, whereas alcohol use was negatively correlated with these conditions, such that increased genetic risk for alcohol use is associated with lower disease risk. We report evidence for the involvement of many systems in tobacco and alcohol use, including genes involved in nicotinic, dopaminergic, and glutamatergic neurotransmission. The results provide a solid starting point to evaluate the effects of these loci in model organisms and more precise substance use measures
Multi-ancestry transcriptome-wide association analyses yield insights into tobacco use biology and drug repurposing
Most transcriptome-wide association studies (TWASs) so far focus on European ancestry and lack diversity. To overcome this limitation, we aggregated genome-wide association study (GWAS) summary statistics, whole-genome sequences and expression quantitative trait locus (eQTL) data from diverse ancestries. We developed a new approach, TESLA (multi-ancestry integrative study using an optimal linear combination of association statistics), to integrate an eQTL dataset with a multi-ancestry GWAS. By exploiting shared phenotypic effects between ancestries and accommodating potential effect heterogeneities, TESLA improves power over other TWAS methods. When applied to tobacco use phenotypes, TESLA identified 273 new genes, up to 55% more compared with alternative TWAS methods. These hits and subsequent fine mapping using TESLA point to target genes with biological relevance. In silico drug-repurposing analyses highlight several drugs with known efficacy, including dextromethorphan and galantamine, and new drugs such as muscle relaxants that may be repurposed for treating nicotine addiction
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