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Organic semiconductors are studied intensively for applications in electronics and optics, and even spin-based information technology, or spintronics. Fundamental quantities in spintronics are the population relaxation time (T1) and the phase memory time (T2): T1 measures the lifetime of a classical bit, in this case embodied by a spin oriented either parallel or antiparallel to an external magnetic field, and T2 measures the corresponding lifetime of a quantum bit, encoded in the phase of the quantum state. Here we establish that these times are surprisingly long for a common, low-cost and chemically modifiable organic semiconductor, the blue pigment copper phthalocyanine, in easily processed thin-film form of the type used for device fabrication. At 5 K, a temperature reachable using inexpensive closed-cycle refrigerators, T1 and T2 are respectively 59 ms and 2.6 μs, and at 80 K, which is just above the boiling point of liquid nitrogen, they are respectively 10 μs and 1 μs, demonstrating that the performance of thin-film copper phthalocyanine is superior to that of single-molecule magnets over the same temperature range. T2 is more than two orders of magnitude greater than the duration of the spin manipulation pulses, which suggests that copper phthalocyanine holds promise for quantum information processing, and the long T1 indicates possibilities for medium-term storage of classical bits in all-organic devices on plastic substrates.

The multi-order Raman scattering is studied up to fourth order for a detwinned LaMnO3 crystal. Based on a comprehensive data analysis of the polarization-dependent Raman spectra, we show that the anomalous features in the multi-order scattering could be the sidebands on the low-energy mode at about 25 cm(-1). We suggest that this low-energy mode stems from the tunneling transition between the potential energy minima arising near the Jahn-Teller Mn(3+) ion due to the lattice anharmonicity and that the multi-order scattering is activated by this low-energy electronic motion. The sidebands are dominated by the oxygen contribution to the phonon density-of-states, however, there is an admixture of an additional component, which may arise from coupling between the low-energy electronic motion and the vibrational modes.

Nanostructure and molecular orientation play a crucial role in determining the functionality of organic thin films. In practical devices, such as organic solar cells consisting of donor-acceptor mixtures, crystallinity is poor and these qualities cannot be readily determined by conventional diffraction techniques, while common microscopy only reveals surface morphology. Using a simple nondestructive technique, namely, continuous-wave electron paramagnetic resonance spectroscopy, which exploits the well-understood angular dependence of the g-factor and hyperfine tensors, we show that in the solar cell blend of C(60) and copper phthalocyanine (CuPc)-for which X-ray diffraction gives no information-the CuPc, and by implication the C(60), molecules form nanoclusters, with the planes of the CuPc molecules oriented perpendicular to the film surface. This information demonstrates that the current nanostructure in CuPc:C(60) solar cells is far from optimal and suggests that their efficiency could be considerably increased by alternative film growth algorithms.

Just how we discriminate between the different odours we encounter is not completely understood yet. While obviously a matter involving biology, the core issue isa matter for physics: what microscopic interactions enable the receptors in our noses-small protein switches—to distinguish scent molecules? We survey what is and is not known about the physical processes that take place when we smell things, highlighting the difficulties in developing a full understanding of the mechanics of odorant recognition. The main current theories, discussed here, fall into two major groups. One class emphasises the scent molecule's shape, and is described informally as a "lock and key" mechanism. But there is another category, which we focus on and which we call "swipe card" theories:the molecular shape must be good enough, but the information that identifies the smell involves other factors. One clearly-defined "swipe card" mechanism that we discuss here is Turin's theory, in which inelastic electron tunnelling is used to discern olfactant vibration frequencies. This theory is explicitly quantal, since it requires the molecular vibrations to take in or give out energy only in discrete quanta. These ideas lead to obvious experimental tests and challenges. We describe the current theory in a form that takes into account molecular shape as well as olfactant vibrations. It emerges that this theory can explain many observations hard to reconcile in other ways. There are still some important gaps in a comprehensive physics-based description of the central steps in odorant recognition. We also discuss how far these ideas carry over to analogous processes involving other small biomolecules, like hormones, steroids and neurotransmitters. We conclude with a discussion of possible quantum behaviours in biology more generally, the case of olfaction being just one example. This paper is presented in honour of Prof. Marshall Stoneham who passed away unexpectedly during its writing.

Certain migratory birds can sense the Earth's magnetic field. The nature of this process is not yet properly understood. Here we offer a simple explanation according to which birds literally see the local magnetic field through the impact of a physical rather than a chemical signature of the radical pair: a transient, long-lived electric dipole moment. Based on this premise, our picture can explain recent surprising experimental data indicating long lifetimes for the radical pair. Moreover, there is a clear evolutionary path toward this field-sensing mechanism: it is an enhancement of a weak effect that may be present in many species., (Copyright © 2012 Biophysical Society. Published by Elsevier Inc. All rights reserved.)

Understanding how structural features determine specific biological activities has often proved elusive. With over 161,000 steroid structures described, an algorithm able to predict activity from structural attributes would provide manifest benefits. Molecular simulations of a range of 35 corticosteroids show striking correlations between conformational mobility and biological specificity. Thus steroid ring A is important for glucocorticoid action, and is rigid in the most specific (and potent) examples, such as dexamethasone. By contrast, ring C conformation is important for the mineralocorticoids, and is rigid in aldosterone. Other steroids that are less specific, or have mixed functions, or none at all, are more flexible. One unexpected example is 11-deoxycorticosterone, which the methods predict (and our activity studies confirm) is not only a specific mineralocorticoid, but also has significant glucocorticoid activity. These methods may guide the design of new corticosteroid agonists and antagonists. They will also have application in other examples of ligand-receptor interactions.

A prerequisite for exploiting spins for quantum data storage and processing is long spin coherence times. Phosphorus dopants in silicon (Si:P) have been favoured as hosts for such spins because of measured electron spin coherence times (T2) longer than any other electron spin in the solid state: 14 ms at 7 K with isotopically purified silicon. Heavier impurities such as bismuth in silicon (Si:Bi) could be used in conjunction with Si:P for quantum information proposals that require two separately addressable spin species. However, the question of whether the incorporation of the much less soluble Bi into Si leads to defect species that destroy coherence has not been addressed. Here we show that schemes involving Si:Bi are indeed feasible as the electron spin coherence time T2 is at least as long as for Si:P with non-isotopically purified silicon. We polarized the Si:Bi electrons and hyperpolarized the I=9/2 nuclear spin of (209)Bi, manipulating both with pulsed magnetic resonance. The larger nuclear spin means that a Si:Bi dopant provides a 20-dimensional Hilbert space rather than the four-dimensional Hilbert space of an I=1/2 Si:P dopant.

When the UK's Calder Hall nuclear power station was connected to the grid in 1956, the programmes that made this possible involved a powerful combination of basic and applied research. Both the science and the engineering were novel, addressing new and challenging problems. That the last Calder Hall reactor was shut down only in 2003 attests to the success of the work. The strengths of bringing basic science to bear on applications continued to be recognized until the 1980s, when government and management fashions changed. This paper identifies a few of the technology challenges, and shows how novel basic science emerged from them and proved essential in their resolution. Today, as the threat of climate change becomes accepted, it has become clear that there is no credible solution without nuclear energy. The design and construction of new fission reactors will need continuing innovation, with the interplay between the science and technology being a crucial component.

We report a new method for introducing metal atoms into silicon wafers, using negligible thermal budget. Molecular thin films are irradiated with ultra-violet light releasing metal species into the semiconductor substrate. Secondary ion mass spectrometry and x-ray absorption spectroscopy show that Mn is incorporated into Si as an interstitial dopant. We propose that our method can form the basis of a generic low-cost, low-temperature technology that could lead to the creation of ordered dopant arrays.

Swift heavy ions cause material modification along their tracks, changes primarily due to their very dense electronic excitation. The available data for threshold stopping powers indicate two main classes of materials. Group I, with threshold stopping powers above about 10 keV nm(-1), includes some metals, crystalline semiconductors and a few insulators. Group II, with lower thresholds, comprises many insulators, amorphous materials and high T(c) oxide superconductors. We show that the systematic differences in behaviour result from different coupling of the dense excited electrons, holes and excitons to atomic (ionic) motions, and the consequent lattice relaxation. The coupling strength of excitons and charge carriers with the lattice is crucial. For group II, the mechanism appears to be the self-trapped exciton model of Itoh and Stoneham (1998 Nucl. Instrum. Methods Phys. Res. B 146 362): the local structural changes occur roughly when the exciton concentration exceeds the number of lattice sites. In materials of group I, excitons are not self-trapped and structural change requires excitation of a substantial fraction of bonding electrons, which induces spontaneous lattice expansion within a few hundred femtoseconds, as recently observed by laser-induced time-resolved x-ray diffraction of semiconductors. Our analysis addresses a number of experimental results, such as track morphology, the efficiency of track registration and the ratios of the threshold stopping power of various materials.

We assess routes to a diamond-based quantum computer, where we specifically look towards scalable devices, with at least 10 linked quantum gates. Such a computer should satisfy the deVincenzo rules and might be used at convenient temperatures. The specific examples that we examine are based on the optical control of electron spins. For some such devices, nuclear spins give additional advantages. Since there have already been demonstrations of basic initialization and readout, our emphasis is on routes to two-qubit quantum gate operations and the linking of perhaps 10-20 such gates. We analyse the dopant properties necessary, especially centres containing N and P, and give results using simple scoping calculations for the key interactions determining gate performance. Our conclusions are cautiously optimistic: it may be possible to develop a useful quantum information processor that works above cryogenic temperatures.

The olfactory system sensitively discerns scents from many small molecules as the brain analyses signals from nasal receptors. These receptors are selective to some degree, though the mechanism for selectivity is still controversial. Enantiomers, chiral pairs of left- and right-handed structures, are an important class of molecules in assessing proposed mechanisms. We show that there is a correlation between molecular (structural) flexibility and whether or not the left- and right-handed enantiomers smell the same. In particular, for the fairly extensive class of enantiomers with six-membered ring flexibility, enantiomers do not smell the same. There are, of course, significant experimental uncertainties, which we discuss here. We discuss models of receptor selectivity, both those based on shape and those where discrimination is based on other factors, such as electron affinity, proton affinity or vibration frequencies. The differences in scent of these enantiomers appear to be consistent with simple generalizations of a 'swipe card' model in which, while the shape must be good enough, critical information for actuation is a separate factor.

Human dental enamel has a porous mesostructure at the nanometre to micrometre scales that affects its thermal and mechanical properties relevant to laser treatment. We exploit finite-element models to investigate the response of this mesostructured enamel to mid-infrared lasers (CO(2) at 10.6 microm and Er:YAG at 2.94 microm). Our models might easily be adapted to investigate ablation of other brittle composite materials. The studies clarify the role of pore water in ablation, and lead to an understanding of the different responses of enamel to CO(2) and Er:YAG lasers, even though enamel has very similar average properties at the two wavelengths. We are able to suggest effective operating parameters for dental laser ablation, which should aid the introduction of minimally-invasive laser dentistry. In particular, our results indicate that, if pulses of approximately 10 micros are used, the CO(2) laser can ablate dental enamel without melting, and with minimal damage to the pulp of the tooth. Our results also suggest that pulses with 0.1-1 micros duration can induce high stress transients which may cause unwanted cracking.

Our sense of smell relies on sensitive, selective atomic-scale processes that occur when a scent molecule meets specific receptors in the nose. The physical mechanisms of detection are unclear: odorant shape and size are important, but experiment shows them insufficient. One novel proposal suggests receptors are actuated by inelastic electron tunneling from a donor to an acceptor mediated by the odorant, and provides critical discrimination. We test the physical viability of this mechanism using a simple but general model. With parameter values appropriate for biomolecular systems, we find the proposal consistent both with the underlying physics and with observed features of smell. This mechanism suggests a distinct paradigm for selective molecular interactions at receptors (the swipe card model): recognition and actuation involve size and shape, but also exploit other processes.

Our ab initio calculations of the hyperfine parameters for negatively charged vacancy-hydrogen and nitrogen-vacancy-hydrogen complexes in diamond compare static defect models and models which account for the quantum tunneling behavior of hydrogen. The static models give rise to hyperfine splittings that are inconsistent with the experimental electron paramagnetic resonance data. In contrast, the hyperfine parameters for the quantum dynamical models are in agreement with the experimental observations. We show that the quantum motion of the proton is crucial to the prediction of symmetry and hyperfine constants for two simple defect centers in diamond. Static a priori methods fail for these systems.

Quantum dots show a range of time-dependent behaviours. We show that the polarity of II-VI nanoparticles has important dynamical implications for electronic, vibrational and other phenomena. Polarity-dependent phenomena are found even for nearly spherical stoichiometric clusters of ZnO and ZnS in studies based on interatomic potentials or on a plane-wave density-functional approach. We find a substantial dipole moment for free nanoparticles, whether of the zinc blende or wurtzite structure. This dipole causes a highly non-uniform spin-density distribution on electronic excitation or after a change in the dot's electronic charge state. The spin density of the triplet exciton shows that the dipole aligns so as to reduce the dipole moment in the electronically excited state. The polarity of II-VI dots also affects their vibrational properties. High- and low-frequency tails of the vibration density of states arise from modes strongly localized at surface atoms, near the poles of the dipole. These features, first noted for free clusters, also hold for particles embedded in a wide-gap dielectric, a-SiO(2). We present the results of molecular dynamics of the ZnS particle embedded into the silica glass, and consider the role played by the soft modes in energy-dissipation processes such as dephasing during non-radiative recombination of excitons, and energy transfer from the dot to the matrix.

The tools we use at the human scale, whether mechanical, medical or microelectronic, depend on materials for which some other scale of length or time is critical. Often this is the mesoscale, between the scales of engineering and of atomic science. Linking underlying processes to what we handle is sometimes called 'spanning' (or 'bridging') length scales, giving the impression that the mesoscale is a swamp to be crossed without getting mud on our boots. This is misleading: we do not wish to span the mesoscale, but to work at the appropriate scale, and to connect that to our human needs. The appropriate scale need not rule out multiscale computer modelling, in which some supercode integrates relevant scales in one pass, hoping to combine the best of methods for two or more levels. But the reality for such attempts, too often, is that the worst of both regimes are found. Happily, simpler strategies at a judicious scale will often suffice.

Computing comprises three distinct strands: hardware, software and the ways they are used in real or imagined worlds. Its use in research is more than writing or running code. Having something significant to compute and deploying judgement in what is attempted and achieved are especially challenging. In science or engineering, one must define a central problem in computable form, run such software as is appropriate and, last but by no means least, convince others that the results are both valid and useful. These several strands are highly interdependent. A major scientific development can transform disparate aspects of information and computer technologies. Computers affect the way we do science, as well as changing our personal worlds. Access to information is being transformed, with consequences beyond research or even science. Creativity in research is usually considered uniquely human, with inspiration a central factor. Scientific and technological needs are major forces in innovation, and these include hardware and software opportunities. One can try to define the scientific needs for established technologies (atomic energy, the early semiconductor industry), for rapidly developing technologies (advanced materials, microelectronics) and for emerging technologies (nanotechnology, novel information technologies). Did these needs define new computing, or was science diverted into applications of then-available codes? Regarding credibility, why is it that engineers accept computer realizations when designing engineered structures, whereas predictive modelling of materials has yet to achieve industrial confidence outside very special cases? The tensions between computing and traditional science are complex, unpredictable and potentially powerful.

A possibility to study surface defects by combining noncontact scanning force microscopy (SFM) imaging with atomically resolved optical spectroscopy is demonstrated by modeling an impurity Cr3+ ion at the MgO(001) surface with a SFM tip. Using a combination of the atomistic simulation and the ab initio electronic structure calculations, we predict a topographic noncontact SFM image of the defect and show that its optical transitions can be either enhanced or suppressed depending on the tip atomistic structure and its position relative to the defect. These effects should allow identification of certain impurity species through competition between radiative and nonradiative transitions.

Our ab initio studies show that surface defects cause redistribution of the electron density which can increase substantially the binding energy of metal atoms to oxide surfaces. The results for electron (F(0)(s)) and hole (V(0)(s)) centers in the adhesion of Ag atoms (at 1:4 and 1:1 coverages) to a MgO(100) surface, combined with previous studies for charged defects, support earlier ideas of the mechanism of radiation-enhanced adhesion of nonreactive metals on oxide substrates. The results suggest that some optical control of adhesion energies is possible through charge transfer.

Recent developments in computing and in the theory of simulation have extended greatly the successes of the modelling of ionic crystals pioneered by Mott and Littleton. This has changed the way in which computer experiments are brought to bear on an increasing range of solid-state phenomena. Yet applied science creates new demands, both in the form of new types of system and in terms of the complexity and subtlety of what is studied. The author's brief survey looks at some of the successes and gaps from interfaces and catalysts to neurotransmitters and from superconductors to slags.