Related papers: Ir3Ge20: A 3n-Connected Cloverleaf-Shaped Superclu…
We explore the possibility to trap polynitrogen clusters inside C60 fullerene cage, opening a new direction of developing nitrogen-rich high energy materials. We found that a maximum of 13 nitrogen atoms can be encapsulated in a C60 cage.…
Incommensurately modulated twin structure of nyerereite Na1.64K0.36Ca(CO3)2 has been first determined in the (3+1)D symmetry group Cmcm({\alpha}00)00s with modulation vector q = 0.383a*. Unit-cell values are a = 5.062(1), b = 8.790(1), c =…
Single atoms and few-atom nanoclusters are of high interest in catalysis and plasmonics, but pathways for their fabrication and stable placement remain scarce. We report here the self-assembly of room-temperature-stable single indium (In)…
This paper presents a new highly stable periodic approximant to the Al-based F-type icosahedral quasicrystals, i-Al-Pd-TM (TM=transition metals). The structure of this intermetallic Al-Pd-Cr-Fe compound is determined ab initio using…
CrN/MgO(111) multilayers modeled via \textit{ab initio} calculations give rise to nanoscale, scalable, spatially separated two-dimensional electron and hole gases (2DEG+2DHG), each confined to its own CrN interface. Due to the Cr $3d^3$…
We have found that Ce3Pd20As6 crystallizes into a cubic C6Cr23-type structure. Combination of electron probe microanalysis of the chemical composition and Rietveld analysis of the powder X-ray diffraction pattern has revealed an…
By merging bottom-up and top-down strategies we tailor graphene's electronic properties within nanometer accuracy, which opens up the possibility to design optical and plasmonic circuitries at will. In a first step, graphene electronic…
Cluster structure of 16O,18O and 20O is investigated by the antisymmettrized molecular dynamics (AMD) plus generator coordinate method (GCM). We have found the K^{\pi}=0$_2^+$ and 0$_1^-$ rotational bands of 18O that have the prominent…
Chalcogenide phase-change materials (PCMs) are one of the most mature candidates for next-generation memory technology. Recently, CrGeTe3 (CrGT) emerged as a promising PCM due to its enhanced amorphous stability and fast crystallization for…
According to phase diagrams based on x-ray measurements, In70-Pt30 has the cubic Sn7Ir3 crystal structure (D8f, cI40) but the alloys In70-Ni30 and In70-Pd30 have been variously reported to have either a cubic gamma-brass (D81-3, cI52) or…
We study the cluster structure of 21Ne and 21Na within the framework of the cluster shell model (CSM) and show that they have a complex cluster structure with the coexistence of a 20Ne+n, 20}Ne+p structure and a 19Ne+2n, 19}F+2p structure.…
We report the first principle theory-based study of stability, electronic structure and optical properties of cluster assembled materials in various 1D, 2D and 3D nanostructures using a cage-like Cd9Te9 cluster as the super-atom. The bulk…
A new approach to solve quasicrystalline atomic structures in 3-dimensional (3D) real space is presented: The atomic pair distribution function (PDF) of face centred icosahedral Ho9Mg26Zn65 [a(6D) = 2x5.18(3)A was obtained from in-house…
The Cobalt-germanium (Co-Ge) is a fascinating complex alloy system that has unique structure and exhibit range of interesting magnetic properties which would change when reduce to nanoscale dimension. At this experimental work, the…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…
The theoretical formalism of the local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of SimCn (1<=m, n<=4;n<=m) clusters. An all electron 6-311++G** basis set…
Size-selected anionic silicon clusters, Sin- (n=14-20), have been investigated by photoelectron spectroscopy and density functional theory (DFT) calculations. Low-energy structures of the clusters are globally searched for by using a…
Single crystals of a metal organic complex \ce{(C5H12N)CuBr3} (\ce{C5H12N} = piperidinium, pipH for short) have been synthesized and the structure was determined by single-crystal X-ray diffraction. \ce{(pipH)CuBr3} crystallizes in the…
We prove that each semi-invariant ring of the complete triple flag of length $n$ is an upper cluster algebra associated to an ice hive quiver. We find a rational polyhedral cone ${\sf G}_n$ such that the generic cluster character maps its…
We present the first ab initio study of the geometry, electronic structure, charged states, bonding and vibrational modes of the recently synthesized fullerene-like As@Ni12@As20 cluster which has icosahedral point symmetry [Science, 300,…