Pattern formation on carbon nanotube surfaces

Calculations of fluorine binding and migration on carbon nanotube surfaces show that fluorine forms varying surface superlattices at increasing temperatures. The ordering transition is controlled by the surface migration barrier for fluorine atoms to pass through next neighbor sites on the nanotube, explaining the transition from semi-ionic low coverage to covalent high coverage fluorination observed experimentally for gas phase fluorination between 200 and 250°C. The effect of solvents on fluorine binding and surface diffusion is explored

Impact of clinical phenotypes on management and outcomes in European atrial fibrillation patients: a report from the ESC-EHRA EURObservational Research Programme in AF (EORP-AF) General Long-Term Registry

Background: Epidemiological studies in atrial fibrillation (AF) illustrate that clinical complexity increase the risk of major adverse outcomes. We aimed to describe European AF patients\u2019 clinical phenotypes and analyse the differential clinical course. Methods: We performed a hierarchical cluster analysis based on Ward\u2019s Method and Squared Euclidean Distance using 22 clinical binary variables, identifying the optimal number of clusters. We investigated differences in clinical management, use of healthcare resources and outcomes in a cohort of European AF patients from a Europe-wide observational registry. Results: A total of 9363 were available for this analysis. We identified three clusters: Cluster 1 (n = 3634; 38.8%) characterized by older patients and prevalent non-cardiac comorbidities; Cluster 2 (n = 2774; 29.6%) characterized by younger patients with low prevalence of comorbidities; Cluster 3 (n = 2955;31.6%) characterized by patients\u2019 prevalent cardiovascular risk factors/comorbidities. Over a mean follow-up of 22.5 months, Cluster 3 had the highest rate of cardiovascular events, all-cause death, and the composite outcome (combining the previous two) compared to Cluster 1 and Cluster 2 (all P <.001). An adjusted Cox regression showed that compared to Cluster 2, Cluster 3 (hazard ratio (HR) 2.87, 95% confidence interval (CI) 2.27\u20133.62; HR 3.42, 95%CI 2.72\u20134.31; HR 2.79, 95%CI 2.32\u20133.35), and Cluster 1 (HR 1.88, 95%CI 1.48\u20132.38; HR 2.50, 95%CI 1.98\u20133.15; HR 2.09, 95%CI 1.74\u20132.51) reported a higher risk for the three outcomes respectively. Conclusions: In European AF patients, three main clusters were identified, differentiated by differential presence of comorbidities. Both non-cardiac and cardiac comorbidities clusters were found to be associated with an increased risk of major adverse outcomes

Meta-code for systematic analysis of chemical addition (SACHA): Application to fluorination of C-70 and carbon nanostructure growth

We present a new computer program able to systematically study chemical addition to and growth or evolution of carbon nanostructures. SACHA is a meta-code able to exploit a wide variety of pre-existing molecular structure codes, automating the otherwise onerous task of constructing, running, and analyzing the large number of input files that are required when exploring structural isomers and addition paths. By way of examples we consider fluorination of the fullerene cage C-70 and carbon nanostructure growth through C-2 addition. We discuss the possibilities for extension of this technique to rapidly and efficiently explore structural energy landscapes and application to other areas of chemical and materials research

Meta-code for systematic analysis of chemical addition (SACHA): Application to fluorination of C-70 and carbon nanostructure growth

We present a new computer program able to systematically study chemical addition to and growth or evolution of carbon nanostructures. SACHA is a meta-code able to exploit a wide variety of pre-existing molecular structure codes, automating the otherwise onerous task of constructing, running, and analyzing the large number of input files that are required when exploring structural isomers and addition paths. By way of examples we consider fluorination of the fullerene cage C-70 and carbon nanostructure growth through C-2 addition. We discuss the possibilities for extension of this technique to rapidly and efficiently explore structural energy landscapes and application to other areas of chemical and materials research

Theoretical study of the addition patterns of C60 fluorination: C60Fn (n = 1-60).

A systematic study is presented of addition patterns occurring upon fluorination of C60. We use the program SACHA, which increments the number of fluorine addends, tests all available addition sites within a given cutoff radius, and selects the most energetically stable structure for further addition on the basis of full AM1 optimizations for every isomer. The lowest energy structures are optimized at HF/3-21G level of theory. A number of distinct addition routes are predicted, based on octahedral, 'S', and 'T' addition patterns, leading both to experimentally observed C60F(n) isomers and to isomers not previously described in the literature. Furthermore the main addition routes were analyzed for C60F2n isomers, using ab initio global and local aromaticity calculations. For this, magnetizability and NICS calculations have been carried out at HF/3-21G level of theory. We show the possibility of using NICS to predict the next preferential addition site, matching the above-described addition routes

Effect of structural defects and chemical functionalisation on the intrinsic mechanical properties of graphene

Due to its unique mechanical properties, graphene can be applied for reinforcement in nanocomposites. We analyse the Young's modulus of graphene at the semi-empirical PM6 level of theory. The internal forces are calculated and the Young's modulus is predicted for a finite graphene sheet when external strain is applied on the system. These results are in a good agreement with theoretical and experimental results from the literature giving values of about 1 TPa for the Young's modulus. Stress-strain curves are computed for elongation up to 20%. In addition, the influence of the presence of a single vacancy, as well as for oxygenation of a vacancy, on the mechanical properties of graphene has been analysed. Our results indicate that when applying the deformation locally onto the system, higher local stress can be induced, as confirmed by Finite Element Analysis. Also, the presence of structural defects in the system will stiffen the system upon low strain, but reduces the elastic limit from more than 20% strain for pristine graphene to less than 10% strain when defects are present. © the Owner Societies 2013.SCOPUS: ar.jinfo:eu-repo/semantics/publishe