Electronic structure of the nitrogen-vacancy center in diamond from first-principles theory

The nitrogen-vacancy (NV) center is a paramagnetic defect in diamond with applications as a qubit. Here, we investigate its electronic structure by using ab initio density functional theory for five different NV center models of two different cluster sizes. We describe the symmetry and energetics of the low-lying states and compare the optical frequencies obtained to experimental results. We compute the major transition of the negatively charged NV centers to within 25–100 meV accuracy and find that it is energetically favorable for substitutional nitrogens to donate an electron to NV0. The excited state of the major transition and the NV0 state with a neutral donor nitrogen are found to be close in energy.

Lean principles and techniques for improving the quality and productivity of software development projects: a case study

Software product development is recognised as difficult due to the intangible nature of the product, requirements elicitation, effective progress measurement, and so forth. In this paper, we describe some of the challenges of software product development and how the challenges are being met by lean management principles and techniques. Specifically, we examine lean principles and techniques that were devised by Toyota and other manufacturers over the last 50 years. Applying lean principles to software development projects has been advocated for over ten years and it will be shown that the extensive lean literature is a valuable source of ideas for software development. A case study with a software development organisation, Timberline Inc., will demonstrate that lean principles and techniques can be successfully applied to software product development.

First-principles study of oxygenates on Co surfaces in Fischer-Tropsch synthesis

Extensive density function theory calculations are performed to study the mechanism of the formation of aldehyde and alcohol on Co surfaces in Fischer-Tropsch synthesis, a challenging issue in heterogeneous catalysis. Three possible pathways for the production of formaldehyde and methanol on flat and stepped Co(0001) surfaces are investigated: (i) CO + 4H -> CHO + 3H -> CH2O + 2H -> CH3O + H -> CH3OH; (ii) CO + 4H -> COH + 3H -> CHOH + 2H -> CH2OH + H -> CH3OH; and (iii) the coupling reactions of CH2 + O -> CH2O and CH3 + OH -> CH3OH. It is found that these pathways are generally favored at step sites, and the preferred mechanism is pathway (i) via CHO. Furthermore, the three traditional chain growth mechanisms in Fischer-Tropsch synthesis are semi quantitatively compared and discussed. Our results suggest that the two mechanisms involving oxygenate intermediates (the CO-insertion and hydroxycarbene mechanisms) are less important than the carbene mechanism in the production of long chain hydrocarbons. However, the CO-insertion mechanism may be responsible for the production of long-chain oxygenates.

Hydrogenation of S to H2S on Pt(111): A first-principles study

Density-functional theory has been used to investigate the chemisorption of S, SH, and H2S as well as the coadsorption of S and H and SH and H on Pt(111). In addition reaction pathways and energy profiles for the conversion of adsorbed S and H into gas-phase H2S have been determined. It has been found that S, SH, and H2S bind preferentially at face-centered-cubic (fcc), bridge, and top sites, respectively. Both the S+H and SH+H reactions have high barriers (similar to1 eV) and high exothermicities (similar to1 eV). This reveals that adsorbed H2S and SH are highly unstable adsorbates on Pt(111) and that adsorbed S (and H) is the most stable SHX (X=0,1,2) intermediate on Pt(111) (C) 2001 American Institute of Physics.

A first principles study of methanol decomposition on Pd(111): Mechanisms for O-H bond scission and C-O bond scission

There is some dispute as to whether methanol decomposition occurs by O-H bond scission or C-O bond scission. By carrying out density functional theory calculations, we investigate both scenario of the reaction pathways of methanol decomposition on a Pd(111) surface. It is shown that the O-H bond scission pathway is much more energetically favorable than the C-O bond scission pathway. The high reaction barrier in the latter case is found to be due to the poor bonding abilities of CH3 and OH with the surface at the reaction sites. (C) 2001 American Institute of Physics.

Stepwise addition reactions in ammonia synthesis: A first principles study

Catalytic ammonia synthesis is believed to proceed via dissociation of N-2 and H-2 with subsequent stepwise addition reactions from an adsorbed nitrogen atom to NH3. The first step, N-2 dissociation, has been thoroughly studied. However, little is known about the microscopic details of the stepwise addition reactions. To shed light on these stepwise addition reactions, density functional theory calculations with the generalized gradient approximation are employed to investigate NHx (x=1,3) formation on Ru(0001). Transition states and reaction barriers are determined in each elementary step. It is found that the reaction barriers for stepwise addition reactions are rather high, for example, the barrier for NH hydrogenation is calculated to be 1.28 eV, which is comparable with that of N-2 dissociation. In addition, one of the stepwise addition reactions on a stepped surface is also considered. The reaction barrier is found to be much higher than that of N-2 dissociation on the same stepped surface, which indicates the importance of stepwise addition reactions in ammonia synthesis. (C) 2001 American Institute of Physics.

Older, Louder and Stronger: the Changing Ageing Partnership putting older people first

The Changing Ageing Partnership (Cap) in Northern Ireland was established to help place older people’s voices at the heart of policy development. Making research relevant to the needs of society and translating the findings of research into policy and practice are challenges shared by all working in the field of ageing. This paper describes Cap’s development and evolution over the past three years. It provides an insight into the strategies used by Cap to stimulate interest in ageing related research across Queen’s University Belfast and in enabling older people and others to be active participants in the research process. The paper concludes by highlighting the challenges that remain.

No longer Sukumbasis: Challenges in grassroots-led squatter resettlement program in Kathmandu with special reference to Kirtipur Housing Project.

The paper is the outcome of a systematic effort to study and analyze the experiences of the Kirtipur Housing Project (KHP), the first ever grassroots-led squatter resettlement project in Kathmandu. It is widely hailed as a success story as it has been able to provide a legal, affordable and good quality housing solution to the Sukumbasis through grassroots mobilization. The paper analyses the dynamics of this mobilization and the roles of different actors to show how community empowerment, civil actions and local government interests have converged to create a constructive partnership in line with wider enabling principles. Apart from meeting the narrowly defined objective to rehouse 44 households, the project reflects capacity of the community, quite apart from lobbying and protest, in areas of project planning and management. While no grassroots mobilisation can be expected to replicate in a dynamic environment, the paper draws some policy insights that indicate the ability of the grassroots mobilization in Kathmandu to continue and grow. Conversely, the lessons learned from the project also point to limitations in terms lack of prerequisite critical mass or economic benefits to influence the government to prepare a policy framework under which it can foster in a more structured way.