相关论文: Stability, Reactivity, and Aromaticity of Compound…

Local reactivity descriptors such as the condensed local softness and Fukui function have been employed to investigate the inter-cluster reactivity of the metallo-aromatic (Al4Li- and Al4Na-) and anti-aromatic (Al4Li4 and Al4Na4) compounds.…

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…

Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…

Stability, reactivity and aromaticity of clusters of various noble gas atoms trapped in aromatic H3+ and Li3+ rings are studied at the B3LYP/6-311+G(d) and MP2/6-311+G(d) levels of theory. Electrophilicity, gain in energy and nucleus…

Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…

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…

Herein, the structure and stability of double icosahedron Ag$_{17}$M$_2$ (M = Ni, Cu, Zn) clusters are investigated using density functional theory (DFT) computations. The results indicate that the clusters favor endohedral configurations…

The stability of two-component clusters consisting of light (Na or K) and heavy (Rb or Cs) alkali atoms formed on helium nanodroplets is studied by femtosecond laser ionization in combination with mass spectrometry. Characteristic stability…

Ab-initio calculations reveal that all-metal antiaromatic molecules like Al4M4 (M=Li, Na and K) can be stabilized in half-sandwich complex: (Al4M4)Fe(CO)3 and full-sandwich complexes of the type: (Al4M4)2Ni. The formation of the…

In this contribution, I will discuss two topics related to the clustering of atomic nuclei. The first is dual character of the ground state. Recently, it was pointed out that the ground states of atomic nuclei have dual character of shell…

In this work, we employ density functional theory (DFT) to explore the structure of boron clusters doped with two aluminium atoms (B$_7$Al$_2$ or Al$_2$B$_7$). The results show that the most stable structure is a bipyramidal configuration…

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…

By applying a genetic algorithm in a cascade approach of increasing accuracy, we calculate the composition and structure of MgMOx clusters at realistic temperatures and oxygen pressures. The stable and metastable systems are identified by…

We report the presence of \sigma-aromaticity in a surface deposited cluster, Pd$_4$ on TiO$_2$ (110). In the gas phase, Pd$_4$ adopts a tetrahedral structure. However, surface binding promotes a flat, \sigma-aromatic cluster. This is the…

We propose new methodologies for stabilizing all-metal antiaromatic clusters like: Al$_{4}$Li$_{4}$. We demonstrate that these all-metal species can be stabilized by complexation with 3d-transition metals very similar to its organic…

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…

We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…

The resonance structure in $^{11}$C is particularly of interest with regard to the astrophysical $^{7}$Be($\alpha$, $\gamma$) reaction, relevant at high temperature, and to the $\alpha$-cluster structure in $^{11}$C. The measurement was to…

We study the carbon-dope aluminum clusters by using time-of-flight mass spectrum experiments and {\em ab initio} calculations. Mass abundance distributions are obtained for anionic aluminum and aluminum-carbon mixed clusters. Besides the…

In Al2O3 suspensions, depending on the experimental conditions very different microstructures can be found, comprising fluid like suspensions, a repulsive structure, and a clustered microstructure. For technical processing in ceramics, the…