Study of Structures and Electronic Properties of Pdn–1Pb and Pdn （n≤8） Clusters

Geometric and electronic properties of Pdn–1Pb and Pdn (n≤8) clusters have been studied by using density functional theory with effective core potentials, focusing on the differences between mono- and bimetallic clusters. The average bond length of Pdn–1Pb (n≤8) bimetallic clusters is longer than that of pure palladium clusters except for n = 2 and 3. The most stable structure of Pdn–1Pb (n≤7) is the singlet where there is at least a Pd or Pb atom on its excited state. The energy gaps of Pd–Pb binary clusters are narrower than those of Pdn clusters, and then the chemical activity is strengthened when Pdn clusters are doped with Pb.     

Nonorthogonal Tight-binding Study of the Geometries and Electronic Properties of Ge_n(n=2—20)Clusters

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Structures and Electronic Properties of Ni–Al Alloy Clusters from First-Principles Calculations

Using the density functional theory calculations with the PBE exchange–correlation energy functional, we have studied the low-energy structures and electronic properties of Ni–Al alloy clusters for adsorbing or doping an aluminum atom to Ni_n (n = 13, 19, 23, 26, 29 and 55) clusters. The most stable structures of Ni_nAl are viewed as adding an Al atom at the hollow triangle and rhombus site of the icosahedron (n = 13, 55) and double-icosahedron (n = 19, 23, 26 and 29) structures, respectively. For Ni_n?1Al, it can be seen that an Al atom gradually moves from surface (n = 13, 19, 23 and 26) to the interior site (n = 29, 55) in the most stable structures. The electronic properties of the Ni–Al alloy clusters including binding energies, magnetic properties, charge transfer and density of states have also been studied.     

Theoretical Study of the Structural,Electronic, and Magnetic Properties of Zirconium-doped Aluminum Clusters:Al_nZr(n = 1～14)

The geometrical structures, stabilities, electronic and magnetic properties of Al_nZr(n = 1~14) clusters have been systematically investigated using density functional theory. It is found that for the optimized clusters the zirconium atom prefers to remain on the surface, and the growth patterns are organized as follows: Zr substituted Al_(n+1) clusters or Zr capped Aln clusters as well as Al added Al_(n-1)Zr clusters. All doped clusters exhibit relatively larger average binding energies and magnetic behaviors compared with pure Al_(n+1) counterpart. The calculated fragmentation energies and second-order difference of energies exhibit pronounced odd-even alternation behavior as a function of the cluster size when n = 3~13. In all Al_nZr clusters, there exits internal hybridization in both Al and Zr atoms and charge transfer from Al to Zr atom, which reflects the strong interactions between the two kinds of atoms. The magnetic property analysis shows that the 4d electrons of Zr atom are the main origin for cluster magnetism.     

Structural,Electronic and Magnetic Properties of Co_nO(n = 2～10) Clusters: A Density Functional Study

The structural, electronic, and magnetic properties of Co_nO(n = 2～10) clusters have been systematically investigated within the framework of the generalized gradient approximation density functional theory. The results indicate that the O atom occupies the surface-capped position on Co_nO(n = 2～10) clusters. The stabilities of the host clusters are improved by adding one O atom. Maximum peaks of the second-order difference energy of the ground-state Co_nO clusters are found at n = 3, 6 and 8, indicating higher stability than their neighboring clusters. Compared with corresponding pure Con clusters, the O-doped cobalt clusters have larger gaps between the HOMO and LUMO energy levels, indicating their higher chemical stabilities. In addition, the doping of O atom exhibits different influence on the magnetism of the clusters. This is also further investigated by the local magnetic moment, deformation charge density and partial local density of states analysis.     

Theoretical Studies of the Electronic Structures and Spectrum Properties of Pt n Ni m (n + m = 7, n, m ≠ 0) Clusters

We studied Pt _n Ni _m (n + m = 7, n, m ≠ 0) clusters within the framework of the density functional theory (B3LYP) at the LANL2DZ level. The calculated results show that the Fermi levels are determined by the number of Pt atoms, which gain electrons from Ni atoms. Meanwhile, multifarious orbital hybridization is found in the frontier molecular orbital, and the more platinum or nickel atoms, the smaller energy gap it has. Moreover, the calculated IR and Raman spectrum indicates the aromatic character, which is vital for transitional metal clusters.     

Density Functional Study of Structural and Electronic Properties of Small Bimetallic Silver—Nickel Clusters

ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract, please click on HTML or PDF.     

Probing the Structures and Properties of Asymmetric Clusters (CH3ClBN3)n (n = 1–6) with Density Functional Theory

Russian Journal of Physical Chemistry A - The structures, stabilities, IR spectrum and thermodynamic properties of small asymmetric clusters (CH3ClBN3)n (n = 1–6) are probed using density...     

Fragmentation Behavior and Ionization Potentials of Lead Clusters Pb_n(n≤30)

The properties of Pbn(n=2―30) clusters including binding energies,second differences in energy,and HOMO-LUMO gaps,especially fragmentation energies and ionization potentials,have been studied by ab initio calculation.The main fragmentation products of Pbn+ are shown to be Pb+Pbn-1+ for n≤14 and two small cluster fragments for larger ones with n14.The Pb13+ appears frequently as the products in the fragmentations of large clusters.Also,the calculated ionization potentials of the clusters are consistent with the experiment data.     

Fragmentation Behavior and Ionization Potentials of Aluminum Clusters Al_n(n≤40)

Al2-Al40 clusters were studied by means of the all-electron DFT method.The properties of the aluminum clusters including binding energy,the second difference in energy,HOMO-LUMO gap,especially fragmentation energies and ionization potentials,were analyzed.The main products from the dissociations of aluminum cluster ions are shown to be Al+Al+n-1 for the larger clusters,and Al++Aln-1 for the smaller ones.And,the calculated ionization potentials are consistent with the experiment data.     

DFT Study of Dimethylaluminum Azide Clusters： Structures,Energies, Frequencies and Thermodynamic Properties

Introduction The organoaluminum azide compounds have been widely used in many fields. These compounds are used as the azidating agents,1-3 and the energetic materials which are always used in national defence industry and in space technology, especially to generate thin films of AlN in various chemical vapor deposition (CVD) sys-tems.4-6 Aluminum nitride has useful properties for coatings, especially for optical or optoelectronic devices, acoustic wave devices and electronic microcircuits.7 …     

Probing the Structures,Stabilities and Electronic Properties of Neutral and Anionic PrSinλ (n = 1–9, λ = 0, − 1) Clusters: Comparison with Pure Silicon Clusters

Journal of Cluster Science - Silicon-based clusters have attracted particular attention because they are regard as building blocks for developing silicon-based nanomaterials. However, pure silicon...     

Theoretical Study on the Structures and Thermal Properties of Ag–Pt–Ni Trimetallic Clusters

The structures and thermal properties of Ag–Pt–Ni ternary nanoclusters varying with different compositions and sizes are studied by Monte Carlo and molecular dynamics simulations. It can be found that silver atoms tend to occupy the surface and platinum atoms favor the subsurface occupation, whereas the inner is occupied by nickel atoms due to the different surface energies and lattice parameters. In addition, there is a non-monotonous relationship between the melting points and compositions of Ag–Pt–Ni ternary nanoclusters according to molecular dynamics simulations. In addition, a linear decrease in melting point with \(N^{ - 1/3}\) is found for both monometallic and trimetallic clusters. This behavior is consistent with Pawlow’s law.     

Atomistic Structures,Stabilities, Electronic Properties,and Chemical Bonding of Boron–Aluminum Mixed Clusters B3Al n 0/−/+ (n = 2–6)

Journal of Cluster Science - Neutral, anionic, and cationic B3Al n 0/?/+ (n?=?2–6) clusters were systematically explored using density functional theory and coupled cluster...     

Ab Initio Study of Neutral and Charged Copper Bromide (CuBr) n (+) Clusters (n?=?1–6)

A theoretical study in the framework of the density functional theory is performed to investigate the stability, the structural and electronic properties of both neutral and cationic copper bromide clusters (CuBr) _n ⁽⁺⁾, n = 1–6. The most stable isomers are found to be cyclic arrangements. Calculated infrared frequencies are compared with the available experimental spectra. The nature of the ionio-covalent bonding is characterized. The fragmentation, the ionization potentials are also investigated.     

Theoretical Study on the Electronic Structures of Small TinNm （n ＋ m = 5, 6） Clusters

45 isomers of TinNm （n ＋ m = 5, 6） clusters, including linear, some planar and some stero configurations, have been predicted by density functional theory method. For five-atom clusters Ti3N2 and Ti2N3, the most stable structures are trigonal bipyramid in D3h symmetry, and for TiaN cluster, the isomer with one nitrogen atom occupying the center of quasi-tetrahedron is the most stable. In the isomers of Ti4N2 and Ti3N3, the planar networks are more stable, but for Ti2N4, the six-membered ring configuration is the most favorable. Most linear structures can form weak-strong bonds alternately with higher energy. As regards to planar structures, the more Ti-N bonds are formed, the more stable they will be; for stero closed polyhedral isomers, their energies are lower.