Related papers: Carbon clusters: From ring structures to nanograph…
Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of very small water clusters significantly deviates from this mechanism and instead involves both hydrogen bonding and electron…
The thermochemistry of the carbon clusters C$_n$ (n=2--10) has been revisited by means of W4 theory and W3.2lite theory. Particularly the larger clusters exhibit very pronounced post-CCSD(T) correlation effects. Despite this, our best…
Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…
We present a computational study on the topology, energetics and structural deformations for a large number of experimentally observed defect configurations in graphene. We find that both the number of lost hexagonal carbon rings and…
We simulate the collision of atomic clusters with a weakly attractive surface using molecular dynamics in a regime between soft-landing and fragmentation, where the cluster undergoes large deformation but remains intact. As a function of…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
A structural model for intermediate sized silicon clusters is proposed that is able to generate unique structures without any dangling bonds. This structural model consists of bulk-like core of five atoms surrounded by fullerene-like…
The magnetic structures of small clusters of Fe, Mn, and Cr supported on a Cu(111) surface have been studied with non-collinear first principles theory. Different geometries such as triangles, pyramids and wires are considered and the…
The ground state structures of small silicon clusters are determined through exhaustive tight-binding molecular dynamics simulation studies. These simulations revealed that \Si{11} is an icosahedron with one missing cap, \Si{12} is a…
It has previously been proven that finding the globally minimum energy configuration of an atomic cluster belongs in the class of NP-hard problems. However, this proof is limited only to homonuclear clusters. This paper presents a new proof…
In order to study a magnetic principle of carbon based materials, multiple spin state of zigzag edge modified graphene molecules are analyzed by the first principle density functional theory to select suitable modification element. Radical…
The persistence of $\alpha+\alpha+t$ cluster configuration in the ground state of $^{11}$B is discussed. The $\alpha$ particles emitted from excited states of $^{12}$C could be utilized for cancer treatment, where the cluster states are…
Few-electron states in carbon-nanotube quantum dots are studied by means of the configuration-interaction method. The peculiar non-interacting feature of the tunneling spectrum for two electrons, recently measured by Kuemmeth et al. [Nature…
We report the effects of variation in length on the electronic structure of CdSe nanorods derived from atomic clusters and passivated by fictitious hydrogen atoms. These nanorods are augmented by attaching gold clusters at both the ends to…
We study the electronic structure of the junctions between a single graphene layer and carbon nanotubes, using a tight-binding model and the continuum theory based on Dirac fermion fields. The latter provides a unified description of…
Carbon nanostructures with zigzag edges exhibit unique properties with exciting potential applications. Such nanostructures are generally synthesized under vacuum because their zigzag edges are unstable under ambient conditions: a barrier…
Motivated by contradicting reports in the literature, we have investigated the structural stability of tungsten nanoparticles using density functional theory calculations. The comparison of BCC, FCC, A15, disordered, and icosahedral…
Carbon nanoscrolls (CNSs) are nanomaterials with geometry resembling graphene layers rolled up into a spiral (papyrus-like) form. Effects of hydrogenation and temperature on the self-scrolling process of two nanoribbons interacting with a…
An electron diffraction technique is used to study the structure of clusters formed in an isentropically expanding supersonic argon jet. The formation of the hcp phase with increasing cluster size is reliably detected for the first time.…
Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…