相关论文: Density Functional Theory Based Understanding on t…

Gold clusters Aun of size n = 2 to 12 atoms were studied by the density-functional theory with an ab-initio pseudopotential and a generalized gradient approximation. Geometry optimizations starting from a number of initial candidate…

Intramolecular electron transfer capability of all metal aromatic and anti-aromatic aluminum cluster compounds is studied in terms of density functional theory based global and local reactivity descriptors. This study will provide important…

A dust nucleating agent may be present in interstellar or circumstellar media that has gone seemingly undetected and unstudied for decades. Some analyses of the Murchison CM2 meteorite suggest that at least some of the aluminum present…

Density-functional-theory calculations for the adsorption of molecular nitrogen on ruthenium surface are reported. It is found that nitrogen molecule is adsorbed while standing perpendicular to the triangular surface of ruthenium. The…

Three different clusters, Si_9H_12, Si_15H_16, and Si_21H_20, are used in density-functional theory calculations in conjunction with ab initio pseudopotentials to study how the energetics of H_2 dissociativ e adsorption on and associative…

We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin ($n$=1-11), Al$_2^-$, Al$_2^{2-}$, Al$_2$Li, Al$_2$Li$^-$, and Al6Li8 using Born-Oppenheimer molecular…

The framework of nuclear energy density functionals is applied to a study of the formation and evolution of cluster states in nuclei. The relativistic functional DD-ME2 is used in triaxial and reflection-asymmetric relativistic…

The success of density functional theory for the description of the adsorption of atoms on surfaces is well established, and based on recent calculations using gradient corrections, it has been shown that it also describes well the…

The geometric and electronic structures of NaN, CuN, and AgN metal clusters are systematically studied based on the density functional theory over a wide range of cluster sizes 2=<N=<75. A remarkable similarity is observed between the…

We investigate the interplay of particle number, N, and structural properties of selected clusters with N=12 up to N=562 by employing Gupta potentials parameterized for Aluminum and extensive Monte-Carlo simulations. Our analysis focuses on…

In certain naturally aged aluminum alloys, significant strengthening can be obtained due to the decomposition of a super-saturated solid solution into clusters. The origins of such strengthening remain unclear due to the challenge of…

We determine the structure and melting behavior of supported metallic clusters using an ab initio density-functional-based treatment of intracluster interactions and an approximate treatment of the surface as an idealized smooth plane…

Classical molecular dynamics simulation with embedded atom method potential had been performed to investigate the surface structure and solidification morphology of aluminum nanoclusters Aln (n = 256, 604, 1220 and 2048). It is found that…

The melting of Al clusters in the size range 49 <= N <= 62 has been studied using two model interatomic potentials. The results for the two models are significantly different. The glue potential exhibits a smooth relatively featureless heat…

In this work, the vibrational and electronic properties of Al$_{12}$M (Zn, Cu) clusters are investigated using density functional theory (DFT) calculations. The results indicate that the clusters favor low-spin states when evaluated with…

Context Mixed-metal clusters have long been studied because of their peculiar properties and how they change with cluster size, composition and charge state and their potential roles in catalysis. The characterization of these clusters is…

We report a first principles study based on density functional theory on the structural and electronic properties of transition metal Zr and Hf doped small aluminum clusters with 1 to 7 aluminum atoms. We have used B3PW91 with LANL2DZ basis…

Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method. We have found anomalous variation in stability of the doped clusters with…

We predict the strong enhancement in the photoabsorption of small Mg clusters in the region of 4-5 eV due to the resonant excitation of the plasmon oscillations of cluster electrons. The photoabsorption spectra for neutral Mg clusters…

We have studied the adsorption of NO on small Rh clusters, containing one to five atoms, using density functional theory in both spin-polarized and non-spin-polarized forms. We find that NO bonds more strongly to Rh clusters than it does to…