97 research outputs found
Master Recital
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Electronic Structures of N-doped Graphene with Native Point Defects
Nitrogen doping in graphene has important implications in graphene-based
devices and catalysts. We have performed the density functional theory
calculations to study the electronic structures of N-doped graphene with
vacancies and Stone-Wales defect. Our results show that monovacancies in
graphene act as hole dopants and that two substitutional N dopants are needed
to compensate for the hole introduced by a monovacancy. On the other hand,
divacancy does not produce any free carriers. Interestingly, a single N dopant
at divacancy acts as an acceptor rather than a donor. The interference between
native point defect and N dopant strongly modifies the role of N doping
regarding the free carrier production in the bulk pi bands. For some of the
defects and N dopant-defect complexes, localized defect pi states are partially
occupied. Discussion on the possibility of spin polarization in such cases is
given. We also present qualitative arguments on the electronic structures based
on the local bond picture. We have analyzed the 1s-related x-ray photoemission
and adsorption spectroscopy spectra of N dopants at vacancies and Stone-Wales
defect in connection with the experimental ones. We also discuss characteristic
scanning tunneling microscope (STM) images originating from the electronic and
structural modifications by the N dopant-defect complexes. STM imaging for
small negative bias voltage will provide important information about possible
active sites for oxygen reduction reaction.Comment: 40 pages, 2 tables, 16 figures. The analysis of Clar sextets is
added. This version is published on PHYSICAL REVIEW B 87, 165401(2013
Interplay between Nitrogen Dopants and Native Point Defects in Graphene
To understand the interaction between nitrogen dopants and native point
defects in graphene, we have studied the energetic stability of N-doped
graphene with vacancies and Stone-Wales (SW) defect by performing the density
functional theory calculations. Our results show that N substitution
energetically prefers to occur at the carbon atoms near the defects, especially
for those sites with larger bond shortening, indicating that the defect-induced
strain plays an important role in the stability of N dopants in defective
graphene. In the presence of monovacancy, the most stable position for N dopant
is the pyridinelike configuration, while for other point defects studied (SW
defect and divacancies) N prefers a site in the pentagonal ring. The effect of
native point defects on N dopants is quite strong: While the N doping is
endothermic in defect-free graphene, it becomes exothermic for defective
graphene. Our results imply that the native point defect and N dopant attract
each other, i.e., cooperative effect, which means that substitutional N dopants
would increase the probability of point defect generation and vice versa. Our
findings are supported by recent experimental studies on the N doping of
graphene. Furthermore we point out possibilities of aggregation of multiple N
dopants near native point defects. Finally we make brief comments on the effect
of Fe adsorption on the stability of N dopant aggregation.Comment: 10 pages, 5 figures. Figure 4(g) and Figure 5 are corrected. One
additional table is added. This is the final version for publicatio
A Doctoral Recital
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Wednesday Convocation
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UNLV Graduate Woodwind Quintet
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Master Recital
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The Inhibitory Effect of Kakkonto, Japanese Traditional (Kampo) Medicine, on Brain Penetration of Oseltamivir Carboxylate in Mice with Reduced Blood-Brain Barrier Function
Oseltamivir phosphate (OP) is used to treat influenza virus infections. However, its use may result in central nervous system (CNS) adverse effects. In Japan, OP is used with Kampo formulations to improve clinical effectiveness. We evaluated the potential for using Kampo formulations to reduce CNS adverse effects by quantifying the CNS distribution of oseltamivir and its active metabolite oseltamivir carboxylate (OC) when administered with maoto and kakkonto. We administered lipopolysaccharide (LPS) by intraperitoneal injection to C57BL/6 mice to reduce blood-brain barrier function. Saline, maoto, and kakkonto were administered orally at the same time as LPS. OP was orally administered 4 hours after the last LPS injection and the migration of oseltamivir and OC was examined. Additionally, we examined the brain distribution of OC following intravenous administration. Changes in OC concentrations in the brain suggest that, in comparison to LPS-treated control mice, both Kampo formulations increased plasma levels of OC, thereby enhancing its therapeutic effect. Additionally, our findings suggest kakkonto may not only improve the therapeutic effect of oseltamivir but also reduce the risk of CNS-based adverse effects. Considering these findings, it should be noted that administration of kakkonto during periods of inflammation has led to increased OAT3 expression
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