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Bonding analysis of hydrogenated lithium clusters using the electron localization function
(2001)
The electron localization function (ELF) has been used to study the bonding characteristics of the hydrogenated lithium clusters. The analysis of the ELF clearly confirmed the hypothesis that each hydrogen atom added to ...
Ab initio molecular dynamics study of small alkali metal clusters
(2014)
In this work, the dynamics of the clusters of the type M3 with M a metal alkaline atom from Li to Cs have been studied. Other heteroatomic mixed clusters like LiNaK and one bigger cluster, Na7, have also been studied. It ...
Density Functional Study of LinHm Clusters. Electric Dipole Polarizabilities
(1999)
The dipole polarizability of a series of clusters of the type LinHm has been calculated using density functional methods. The study of the trends in the mean polarizability and the anisotropy are explained in terms of the ...
Models for ferredoxins: electronic structures of iron-sulfur clusters with one, two, and four iron atoms
(1985)
We report results of Xα valence bond scattered wave (Xα-VB-SW) calculations for a variety of clusters that mimic the active sites in iron-sulfur proteins: Fe(SR)41-,2- (R = H, CH3), Fe2S2(SH)42-,3-, and Fe4S4(SCH3)42-,3-. ...
Electronic and optical properties of [Au(CH3CSS)]4cluster. A quantum chemistry study
(Royal Society of Chemistry, 2020-09)
The uses of the sulfur-gold bond in the design of new molecular clusters have gained increasing attention in recent years. Their size and shape are diverse providing a wide variety of optical and electronic properties. ...
Big bang methodology applied to atomic clusters
(2011)
An implementation of a novel strategy for cluster geometry optimization, using a stochastic method, is applied. This algorithm is based on the spirit of Big Bang theory. The strategy consists on a three-step procedure; a ...
Cluster velocity distributions in a vapor at equilibrium
(American Institute of Physics Inc., 1998)
We present the microscopic description of the vapor using the concept of cluster. Taking into consideration nonideal contributions, the distribution functions of every cluster species are obtained. From these distribution ...
Over the possible role of metal atom clusters in cosmochemistry and in the origin of lifeOver the possible role of metal atom clusters in cosmochemistry and in the origin of life
(Pontificia Universidad Católica del PerúPE, 2017)
Probing the electronic delocalization in a cyclic pyrazine ruthenium cluster hexamer
(ELSEVIER SCIENCE BV, 2010)
[Ru(3)O(CH(3)COO)(6)(pz)(CO)](6) is a cyclic hexamer species encompassing six triangular ruthenium cluster centers bridged by pyrazine ligands. The electronic communication among the cluster units strongly depends on their ...