Our studies show that VSi(12)(-) adopts a V-centered hexagonal prism with a singlet spin state. The addition of the second V atom leads to a capped hexagonal antiprism for V(2)Si(12)(-) in a doublet spin state. Most interestingly, V(3)Si(12)(-) exhibits a ferrimagnetic, bicapped hexagonal antiprism wheel-like structure with a total spin of 4 μ(B).

Patient waiting time in outpatient clinics is often the major reason for patients' complaints about their experiences of visiting outpatient clinics. Therefore, patient satisfaction with waiting time plays a crucial role in the process of health quality assurance or quality management. This paper reports the results of a survey on patient attitude towards waiting in an outpatient surgery clinic. Generally patients appear reasonably satisfied if they wait no more than 37 minutes when arriving on time, and no more than 63 minutes when late for appointments. Patients coming up to 15 minutes early are prepared to take full responsibility for the extra waiting caused, but the patients coming even earlier intend to be seen earlier and are only prepared to wait 15 minutes longer than otherwise. The potential applications of patient attitude towards waiting in the quality assurance process, ie setting up waiting time limits and designing patient dispatching rules, are also discussed.

Cluster, as the aggregate of a few to thousands of atoms or molecules, bridges the microscopic world of atoms and molecules and the macroscopic world of condensed matters. The physical and chemical properties of a cluster are determined by its ground state structure, which is significantly different from its bulk structure and sensitively relies on the cluster size. As a well-known nondeterministic polynomial-time hard problem, determining the ground state structure of a cluster is a challenging task due to the extreme complexity of high-dimensional potential energy surface (PES). Genetic algorithm (GA) is an efficient global optimisation method to explore the PES of clusters. Recently, we have developed a GA-based programme, namely comprehensive genetic algorithm (CGA), and incorporated it with ab initio calculations. Using this programme, the lowest energy structures of a variety of elemental and compound clusters with different types of chemical bonding have been determined, and their physical properties have been investigated and compared with experimental data. In this article, we will describe the technique details of CGA programme and present an overview of its successful applications.

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Graphene oxide (GO), the functionalized graphene with oxygenated groups (mainly epoxy and hydroxyl), has attracted resurgent interests in the past decade owing to its large surface area, superior physical and chemical properties, and easy composition with other materials via surface functional groups. Usually, GO is used as an important raw material for mass production of graphene via reduction. However, under different conditions, the coverage, types, and arrangements of oxygencontaining groups in GO can be varied, which give rise to excellent and controllable physical properties, such as tunable electronic and mechanical properties depending closely on oxidation degree, suppressed thermal conductivity, optical transparency and fluorescence, and nonlinear optical properties. Based on these outstanding properties, many electronic, optical, optoelectronic, and thermoelectric devices with high performance can be achieved on the basis of GO. Here we present a comprehensive review on recent progress of GO, focusing on the atomic structures, fundamental physical properties, and related device applications, including transparent and flexible conductors, field-effect transistors, electrical and optical sensors, fluorescence quenchers, optical limiters and absorbers, surface enhanced Raman scattering detectors, solar cells, light-emitting diodes, and thermal rectifiers.

Low-dimensional electronic and glassy phononic transport are two important ingredients of highly efficient thermoelectric materials, from which two branches of thermoelectric research have emerged. One focuses on controlling electronic transport in the low dimension, while the other focuses on multiscale phonon engineering in the bulk. Recent work has benefited much from combining these two approaches, e.g., phonon engineering in low-dimensional materials. Here we propose to employ the low-dimensional electronic structure in bulk phonon-glass crystals as an alternative way to increase the thermoelectric efficiency. Through first-principles electronic structure calculations and classical molecular dynamics simulations, we show that the π-π-stacking bis(dithienothiophene) molecular crystal is a natural candidate for such an approach. This is determined by the nature of its chemical bonding. Without any optimization of the material parameters, we obtained a maximum room-temperature figure of merit, ZT, of 1.48 at optimal doping, thus validating our idea.

Vanadium-doped silicon cluster anions, V 3 Si n − (n = 3−14), have been generated by laser vaporization and investigated by anion photoelectron spectroscopy. The vertical detachment energies (VDEs) and adiabatic detachment energies (ADEs) of these clusters were obtained. Meanwhile, genetic algorithm (GA) combined with density functional theory (DFT) calculations are employed to determine their groundstate structures systematically. Excellent agreement is found between theory and experiment. Among the V 3 Si n − clusters, V 3 Si 5 − , V 3 Si 9 − , and V 3 Si 12 − are relatively more stable. Generally speaking, three V atoms prefer to stay close with others and form strong V−V bonds. Starting from V 3 Si 11 − , cage configurations with one interior V atom emerge.

Our ab initio global searches reveal the lowest-energy cage for B28, which is built from two B12 units and prevails over the competing structural isomers such as planar, bowl, and tube. This smallest boron cage extends the scope of all-boron fullerene and provides a new structural motif of boron clusters and nanostructures.