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1.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
2.
Molecular dynamics simulations have been carried out for small water clusters (N=16, 32, 64) in a d.c. electric field at T=200 K. It was shown that for relatively weak fields, there was a significant decrease of reorientational and structural relaxation times for all cluster sizes examined. Regarding the molecular reorientational motions, in the strong field regime, a decoupling of tumbling and spinning librations was observed. Reorientational relaxation times of the dipole and
vector joining the two hydrogen atoms were found to follow different relaxation laws, with the former decreasing and the latter increasing with electric field increase. These trends were qualitatively explained by invoking the Debye model with field-dependent friction for dipole librations and the symmetric double-well for spinning rotations on a plane perpendicular to the field axis. Finally, the interdependence of the reorientation on the translational modes of the cluster was indicated, with the translationally slow molecules being rotationally slow as well and vice versa. 相似文献
3.
G.J. Hager 《Applied Surface Science》2006,252(19):6558-6561
Utilizing Au4004+ primary ions produces large molecular ion yields, some in excess of unity, with minimal surface damage. A surprising observation is the occurrence of Au-analyte adducts as part of the ejecta desorbed by a single Au-cluster impact. We present data that demonstrate that Au and Au-adducts as secondary ions (e.g., AuCN−, AuGly− and AuCsI−) are the result of the interaction between a single primary ion, Au4004+ and the target atoms. 相似文献
4.
M. Gutowski I. Dabkowska J. Rak S. Xu J.M. Nilles D. Radisic K.H. Bowen Jr 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(3):431-439
The photoelectron spectra (PES) of anions of uracil-glycine and uracil-phenylalanine complexes reveal broad features with
maxima at 1.8 and 2.0 eV. The results of ab initio density functional B3LYP and second order M?ller-Plesset theory calculations indicate that the excess electron occupies a
π* orbital localized on uracil. The excess electron attachment to the complex can induce a barrier-free proton transfer (BFPT)
from the carboxylic group of glycine to the O8 atom of uracil. As a result, the four most stable structures of the anion of
uracil-glycine complex can be characterized as the neutral radical of hydrogenated uracil solvated by the anion of deprotonated
glycine. The similarity between the PES spectra for the uracil complexes with glycine and phenylalanine suggests that the
BFPT is also operative in the case of the latter anionic species. The BFPT to the O8 atom of uracil may be related to the
damage of nucleic acid bases by low energy electrons because the O8 atom is involved in a hydrogen bond with adenine in the
standard Watson-Crick pairing scheme.
Received 6 April 2002 Published online 13 September 2002 相似文献
5.
C. Bréchignac Ph. Cahuzac F. Carlier C. Colliex M. de Frutos N. Kébaïli J. Le Roux A. Masson B. Yoon 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2003,24(1-3):265-268
We studied shape relaxation of nano-fractal islands,
during annealing, after their growth from antimony cluster
deposition on graphite surface. Annealing at
180°C shows evidence of an increase
of the fractal branch width with time followed by branch
fragmentation, without changing the fractal dimension. The time
evolution of the width of the arm suggests the surface
self-diffusion mechanism as the main relaxation process. With
Monte Carlo simulations, we confirmed the observed behavior.
Comparison is done with our previous results on fragmentation of
nano-fractal silver islands when impurity added to the incident
cluster promotes rapid fragmentation by surface self-diffusion
enhancement [1]. 相似文献
6.
E. S. Dy H. Kasai 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2007,41(2):241-245
We study the interaction between tin(II) porphyrin (SnPor) with platinum and
non-precious Group 8B metals (iron, cobalt and nickel) by density functional
theory and discuss the electronic properties of the resulting products. We
also model the interaction of the resulting compounds with water where
applicable. Our studies indicate that, SnPor-Ni possesses electronic
properties similar to SnPor-Pt, suggesting that it may possess similar
photocatalytic properties for reduction reactions, such as converting water
to hydrogen gas. 相似文献
7.
8.
Tamotsu Kohyama 《Journal of statistical physics》1991,63(3-4):637-651
A class of simple two-dimensional cellular automata with particle conservation is proposed for easy simulations of interacting particle systems. The automata are defined by the exchange of states of neighboring cells, depending on the configurations around the cells. By attributing an energy to a configuration of cells, we can select significant rules from the huge number of possible rules and classify them into several groups, based on the analogy with a binary alloy. By numerical calculations, cluster growth is found in two kinds of phases which reveal gas-solid coexistence and liquid droplets. Normalized scaling functions are obtained, and dynamical scaling is examined. 相似文献
9.
Shoaib Ahmad 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(3):309-318
The mechanisms and processes of the formation of the regenerative soot in a graphite hollow cathode discharge that produces
and emits carbon clusters are presented. Mass spectrometry with a specially designed E×B velocity filter analyzes the entire range of the charged clusters from C
1 to ∼C
4300. The state of the carbon vapour within the source is evaluated by using the characteristic line emissions from the carbonaceous
discharge whose formative mechanisms depend upon the kinetic and potential sputtering of the sooted cathode. The carbonaceous
discharge generates atomic and ionic C and its clusters C
m (m≥ 2), noble gas metastable atoms and ions, energetic electrons and photons in the cavity of the graphite hollow cathode. The
parameters of soot formation and its recycling depend critically on the discharge parameters, the geometry of the hollow cathode
and 3D profile of the cusp magnetic field contours.
Received 2nd July 2001 and Received in final form 10 September 2001 相似文献
10.
F.F. Karpeshin J. da Providência C. Providência J. da Providência Jr 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(3):319-326
Two types of extreme collective motion, large-amplitude many-phonon vibration of the ionic core and rotation of the cluster
with high angular momenta, are considered. The interplay between vibration and collective motion towards fission is discussed.
A new mechanism of formation and rupture of the neck is proposed which is based on the Franck-Condon principle, and accounts
for the interplay between vibration and fission. Under rotation, the change of the shape of the cluster and a phase transition
from axially symmetric to triaxial ellipsoid are predicted. For studying the effects, vibrational motion can be induced by
laser radiation. Rotational motion may arise in collisions of clusters.
Received 26 April 2001 and Received in final form 15 October 2001 相似文献