Structural transition of (InSb)n clusters at n=6–10 An optimization strategy combining global semi-empirical quantum mechanical search with all-electron density functional theory was adopted to determine the lowest energy structure of (InSb)nclusters with n=6–10. A new structural growth ... QL...
The structural properties of Bin(n=2～10) clusters have been systematically studied using gradient-corrected density-functional theory.For each cluster size,a number of structural isomers were constructed and optimized to search the lowest-energy structure.The competition of several structural patterns su...
补充资料:簇团离子 分子式:CAS号:性质:分子附着到正负离子上形成簇团离子(I±·Mn)。这种簇团代表了物质的一种集聚状态,是有介于气相和凝聚相之间的性质。通常簇团离子的存在是一种动态平衡:I±·Mn-1 +MI±·Mn(n-1,n)。 说明:补充资料仅用于学习参考,请勿用于其它任何用途。
The possible geometrical and electronic structures of small TinMg (n=1—10) clusters have been optimized by using B3LYP method of density functional theory (DFT). The binding energies,energy level distribution,energy gaps,electron affinities,dissociation energy and second difference in energy are calcu...
length of Mg-P can be used to describe the stabilities change of MgPn(n=1~10) clusters,and the clusters MgPn(n=2,4) are more stable than neighboring ones.In addition,compared with pure phosphorus clusters,a universal decrease of symmetry and stability of MgPn(n=1~10) clusters are ...
Growth and structural properties of Mg N (N = 10-56) clusters: Density functional theory study. Heidari, Ideh,De, Sandip,Ghazi, S.M.,Goedecker, ... I Heidari,S De,SM Ghazi,... - 《Journal of Physical Chemistry A》 被引量: 13发表: 2011年 A Decision Support Model for Fisheries Ma...
Self-consistent-field (SCF) calculations have been performed by means of a pseudopotential (PP) technique on medium-size Be n clusters ( n = 7, 10, 13). Correlation effects have been taken into account through multireference double-excitation configuration-interaction (MRD CI) procedure. Particul...
Three-photon absorption properties of a novel symmetricalCarbazole derivative having terminal 1,10-phenanthroline rings via carbon–nitrogen (C =N) double ... Three-photon absorption (3PA) properties of symmetric-type carbazole derivatives show great potential for application in light-activated therapy ...
Linear,planar and 3D structures of Mo_n(n=2～10) clusters were optimized by using density functional theory with generalized gradient approximation.The results showed that the linear structures have a strong tendency to form dimers and the even number clusters were more stable than their neighboring...
Biao Xie, Yi-Wei Fan& Huai-Qian Wang 282Accesses 1Citation Explore all metrics Abstract This work presents a systematic density functional theory (DFT) study of the structural, electronic and adsorptive properties ofVnO−(n= 10–15) clusters. The lowest energy structures and low–lying i...