Related papers: The structure of small lead clusters
The energy landscape of carbon is exceedingly complex, hosting diverse and important metastable phases, including diamond, fullerenes, nanotubes and graphene. Searching for structures, especially those with large unit cells, in this…
Detailed numerical results for the structural properties of three-dimensional classical Coulomb clusters confined in a spherical parabolic trap are presented. Based on extensive high accuracy computer simulations the shell configurations…
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…
We review recent studies of the cluster structure of light nuclei within the framework of the algebraic cluster model (ACM) for nuclei composed of k alpha-particles and within the framework of the cluster shell model (CSM) for nuclei…
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
By studying the structures of clusters bound by a model potential that favours polytetrahedral order, we find a previously unknown series of `magic numbers' (i.e. sizes of special stability) whose polytetrahedral structures are…
The structure of nanoclusters is complex to describe due to their noncrystallinity, even though bonding and packing constraints limit the local atomic arrangements to only a few types. A computational scheme is presented to extract…
We investigate the possible binding configurations of pairs of C60 molecules when pushed against each other. Tersoff potential, which represents intramolecular interactions well, has been used to calculate potential energies. We begin…
In the present work, the low-lying structures of 20 different-sized water clusters are extensively searched using the artificial bee colony algorithm with TIP4P classical force field. To obtain the lowest equilibrium geometries, we select…
The structural, electronic, and vibrational thermodynamic properties of the (ZnO)$_n$ (n=2-16) clusters are studied using density functional - full potential computations. The results show, small clusters up to $n=9$ stabilize in the 2D…
The minimal number of 3He atoms required to form a bound cluster has been estimated by means of a Diffusion Monte Carlo procedure within the fixed-node approximation. Several importance sampling wave functions have been employed in order to…
While sign-coherent 4-dimensional structures cannot dominate topological charge fluctuations in the QCD vacuum at all scales due to reflection positivity, it is possible that enhanced coherence exists over extended space-time regions of…
We describe the structure of the different hexagonal grids in dimension d=3, propose short notation for them, investigate the contact numbers of ball packings in these grids and share some computational results up to 200 balls, using mainly…
In situ morphological investigation of the {105} faceted Ge islands on the Si(001) surface (hut clusters) have been carried out using an ultra high vacuum instrument integrating a high resolution scanning tunnelling microscope and a…
Recently, we have pointed out that sign-coherent 4-dimensional structures can not dominate topological charge fluctuations in QCD vacuum at all scales. Here we show that an enhanced lower-dimensional coherence is possible. In pure SU(3)…
GaP/Si(100) is considered as pseudomporphic virtual substrate for III/V-on-Si integration in order to reduce defects related to polar-on-nonpolar heteroepitaxy. The atomic structure of the GaP/Si(100) heterointerface is decisive to yield…
Nuclear clustering describes the appearance of structures resembling smaller nuclei such as alpha particles (4He nuclei) within the interior of a larger nucleus. While clustering is important for several well-known examples, much remains to…
We numerically explore the pasta structures and properties of low-density nuclear matter without any assumption on the geometry. We observe conventional pasta structures, while a mixture of the pasta structures appears as a metastable state…
In the framework of the relativistic mean field model with Thomas-Fermi approximation, we study the structures of low density nuclear matter in a three-dimensional geometry with reflection symmetry. The numerical accuracy and efficiency are…
In this study, we employ density functional theory (DFT) to investigate the structural and electronic properties B$_8$Cu$_3^-$ clusters -- boron-based frameworks doped with three copper atoms. The results indicate that the lowest-energy…