The Boron Buckyball has an Unexpected Th Symmetry

The boron buckyball avoids the high symmetry icosahedral cage structure. The previously reported Ih symmetric structure is not an energy minimum in the potential energy surface and exhibits a spontaneous symmetry breaking to yield a puckered cage with a rare Th symmetry. The HOMO-LUMO gap is twice as large as the reported value and amounts to 1.94 eV at B3LYP/6-31G(d) level. The valence orbital structure of boron buckyball is identical to the one in the carbon analogue.Comment: 10 pages, 1 Table, 2 Figure

Putting the spotlight on individual-specific psychosomatic processes:An introduction to the special issue on intensive longitudinal research methods in psychosomatic research

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Gδ-Embeddings in Hilbert space, II

AbstractIn this paper—which is a continuation of [10]—we exhibit some topological conditions on a Banach space which ensure that it contains isometric copies of infinite-dimensional conjugate spaces. This result is used to identify a large class of Banach spaces that are hereditarily separable duals. A method of defining a “Jamestree sum” of a countable number of Banach spaces is given. It is used to construct various counterexamples; for instance, there exists for each integer n a Banach space that can be mapped into Hilbert space via the composition of n but not (n − 1) Gδ-embeddings. We also continue the investigation of the global structure of some geometrically defined Banach spaces. For example, it is shown that a separable Banach space X with the Radon-Nikodym property (R.N.P.) has a subspace y with a boundedly complete finite-dimensional decomposition (F.D.D.) such that XY has an F.D.D. and the R.N.P

Jahn–Teller instability in cationic boron and carbon buckyballs B₈₀⁺ and C₆₀⁺: a comparative study

This paper investigates the Jahn–Teller effect in the icosahedral cation B80+ and compares the descent in symmetry with that in C60+. For both cations the icosahedral ground state is a 2Hu state, which exhibits a H [multiply sign in circle] (g ⊕ 2h) Jahn–Teller instability. A detailed construction of the potential energy surface of B80+ using different DFT methods including B3LYP/6-31G(d), VWN/6-31G(d), PBE/TZP and PBE/6-31G(d) shows that, contrary to C60+, which prefers D5d symmetry, the ground state of B80+ adopts S6 point group symmetry. A D3d structure is identified as a saddle point among the S6 minima of B80+. The distortion of D3d to S6 in B80+ is attributed to a superposition of Jahn–Teller and pseudo-Jahn–Teller effects. Imaginary modes, transforming as the gg representation, which are present in neutral icosahedral B80, form the dominant symmetry breaking active modes. The pronounced difference between the JT effects in the boron and carbon buckyball cations is due to the plasticity of the boron caps. The calculated Jahn–Teller stabilization of B80+ is nearly 1549 cm−1 (PBE/TZP), which exceeds the stabilization of 596 cm−1 computed for C60+ at the same level

Theory of Spontaneous Polarization of Endohedral Fullerenes

A pseudo-Jahn-Teller model describing central atom distortions is proposed for endohedral fullerenes of the form A@C$_{60}$ where A is either a rare gas or a metal atom. A critical (dimensionless) coupling $g_c$ is found, below which the symmetric configuration is stable and above which inversion symmetry is broken. Vibronic parameters are given for selected endohedral fullerenes.Comment: 4 pages, REVTEX, 1 Postscript figure. [Phys. Rev. Lett. (in press)

Dynamical Jahn-Teller Effect and Berry Phase in Positively Charged Fullerene I. Basic Considerations

We study the Jahn-Teller effect of positive fullerene ions $^2$C$_{60}^{+}$ and $^1$C$_{60}^{2+}$. The aim is to discover if this case, in analogy with the negative ion, possesses a Berry phase or not, and what are the consequences on dynamical Jahn-Teller quantization. Working in the linear and spherical approximation, we find no Berry phase in $^1$C$_{60}^{2+}$, and presence/absence of Berry phase for coupling of one $L=2$ hole to an $L=4$/$L=2$ vibration. We study in particular the special equal-coupling case ($g_2=g_4$), which is reduced to the motion of a particle on a 5-dimensional sphere. In the icosahedral molecule, the final outcome assesses the presence/absence of a Berry phase of $\pi$ for the $h_u$ hole coupled to $G_g$/$H_h$ vibrations. Some qualitative consequences on ground-state symmetry, low-lying excitations, and electron emission from C$_{60}$ are spelled out.Comment: 31 pages (RevTeX), 3 Postscript figures (uuencoded

Drivers of vegetation change in grasslands of the Sheffield region, northern England, between 1965 and 2012/13

Questions: How has vegetation species diversity and species composition changed between 1965 and 2012/13 in acidic and calcareous grasslands? What has driven this change in vegetation? Location: A 2400-km2 area around Sheffield, northern England. Methods: In 1965 a survey was conducted to describe grassland vegetation of the Sheffield region. We repeated this survey in 2012/13, revisiting acidic and calcareous grassland sites (455 quadrats). Climate, N and sulphur deposition, cattle and sheep stocking rates, soil pH, altitude, aspect and slope were considered to be potential drivers of variation in vegetation. We analysed temporal changes in vegetation and examined relationships with spatial and temporal variation in driver variables. Results: Both acidic and calcareous grasslands showed clear changes in species composition between the two time periods. In acidic grasslands there was no significant change in richness but there were declines in diversity. There were significant increases in Ellenberg N. Nitrogen deposition and grazing were identified as potential drivers of spatial and temporal patterns but it was not possible to discriminate the respective impacts of potential drivers. In calcareous grasslands there were declines in species richness, diversity and appropriate diversity indices. Climate and soil pH were identified as potential drivers of spatial and temporal patterns. Conclusions: Despite only small site losses compared to other surveys in the UK, especially within the national park, both calcareous and acidic grasslands showed very clear changes in species composition. In acidic grasslands, high abundance of Pteridium aquilinum was a particular problem and had increased considerably between the two survey periods. Atmospheric N deposition and grazing were identified as drivers of species diversity. A number of calcareous grasslands showed signs of reduced management intensity leading to scrub invasion

Impact of the COVID-19 pandemic on Swiss pregnant and breastfeeding women - a cross-sectional study covering the first pandemic wave.

Information on the impact of the COVID-19 pandemic on pregnancy and breastfeeding experiences, as well as on perinatal mental health in Switzerland is limited. In Switzerland, there are few national studies and little information. Using an anonymous online survey accessible after the first wave of the outbreak in Switzerland, we have investigated how this pandemic affected pregnant and breastfeeding women. Among women who completed the survey, 69.0% (1050/1518) indicated the first wave of the pandemic affected their personal habits, 61.0% (689/1131) were affected in their work and 40.0% (632/1573) reported impaired relations with healthcare services (different denominators correspond to the number of participants who answered the question). 36.8% (110/299) of women reported an impact of the pandemic on their current pregnancy experience or breastfeeding experience (8.2%, 46/555). Overall, 11.6% (170/1467) of participants who completed the validated screening tests for mental health symptoms (Edinburgh Postnatal Depression Scale, Generalized Anxiety Disorder 7, Perceived Stress Scale) presented a score compatible with symptoms of major depression, severe anxiety or high perceived stress, which is higher than in the pre-pandemic period according to literature. Risk factors independently associated with impaired mental health were being hospitalized, having symptoms of COVID-19, living with a person with COVID-19 symptoms, having comorbidities, having experienced reduced healthcare services, having restricted usual activities and being a housewife. Protective factors independently associated were a high level of education and living with a partner. Our findings suggest that the COVID-19 pandemic might have significantly affected the well-being and mental health of pregnant and breastfeeding women, directly in the case of exposure, and indirectly as a result of the potential modifications in their life habits and in healthcare facilities

Complete right-to-left shunt on lung perfusion SPECT results in the detection of a persistent left vena cava superior draining to the left atrium

In order to exclude acute pulmonary embolism, a lung perfusion scintigraphy was performed in a 53-year-old male, with a history of Fallot’s tetralogy. He had been immobilized because of a tibial fracture and complained of worsening chest pain and dyspnea