Related papers: Neighborhoods and Functionality in Metals
The structural, electronic and magnetic properties of small ${\rm Fe}_m {\rm Rh}_n$ clusters having $N = m+n \leq 8$ atoms are studied in the framework of a generalized-gradient approximation to density-functional theory. The correlation…
Metal-organic frameworks are a novel family of chemically diverse materials, which are of interest across engineering, physics, chemistry, biology, and medicine-based disciplines. Since the development of the field in its current form more…
Metal-organic frameworks (MOFs) are nanoporous compounds composed of metal ions and organic linkers. MOFs play an important role in industrial applications such as gas separation, gas purification, and electrolytic catalysis. Important MOF…
The detection of community structure is probably one of the hottest trends in complex network research as it reveals the internal organization of people, molecules or processes behind social, biological or computer networks\dots The issue…
We wish to understand the macroscopic plastic behaviour of metals by upscaling the micro-mechanics of dislocations. We consider a highly simplified dislocation network, which allows our microscopic model to be a one dimensional particle…
Nobel metals that are deposited on a polymer surface exhibit surface diffusion and diffusion into the bulk. At the same time the metal atoms tend to form clusters because their cohesive energy is about two orders of magnitude higher than…
We introduce the first formal large-scale assessment of the utility of traditional chemical functional groups as used in chemical explanations. Our assessment employs a fundamental principle from computational learning theory: a good…
We present a cluster-based density-functional approach to model charge transport through molecular and atomic contacts. The electronic structure of the contacts is determined in the framework of density functional theory, and the parameters…
We consider an alternate definition of community structure that is functionally motivated. We define network community structure-based on the function the network system is intended to perform. In particular, as a specific example of this…
An expansion of energy characteristics of wide thin slab of thickness L in power of 1/L is constructed using the free-electron approximation and the model of a potential well of finite depth. Accuracy of results in each order of the…
Clustering analysis identifies samples as groups based on either their mutual closeness or homogeneity. In order to detect clusters in arbitrary shapes, a novel and generic solution based on boundary erosion is proposed. The clusters are…
Metal clusters are partway between molecular and bulk systems and thus exhibit special physical and chemical properties. Atoms can rearrange within a cluster to form different structural isomers. Internal degrees of freedom and the…
A theory of structure is formulated for systems of many structureless classical particles with stable local interactions in Euclidean space. Such systems are shown to have their structure in thermodynamic equilibrium determined exactly by a…
Force chains form heterogeneous physical structures that can constrain the mechanical stability and acoustic transmission of granular media. However, despite their relevance for predicting bulk properties of materials, there is no agreement…
The behaviour and functioning of a variety of complex physical and biological systems depend on the spatial organisation of their constituent units, and on the presence and formation of clusters of functionally similar or related…
We predict general trends for surface segregation in a binary metal cluster based on the difference between the atomic properties of the constituent elements. Considering the attractive and repulsive contributions of the cohesive energy of…
Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…
We elaborate on a general method that we recently introduced for characterizing the "natural" structures in complex physical systems via a multiscale network based approach for the data mining of such structures. The approach is based on…
The metallurgy and materials communities have long known and exploited fundamental links between chemical and structural ordering in metallic solids and their mechanical properties. The highest reported strength achievable through the…
The Ionization Potentials of small Li_N clusters are calculated with a Shell Correction Method. They are used to illustrate that, within the jellium approximation, deformed cluster shapes provide an adequate description of the observed…