Zichao Tang

Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10)

A systemic density functional theory study of the lead-doped carbon clusters PbCn/PbCn+/PbCn− (n=1–10) has been carried out using B3LYP method with both CEP-31G and TZP+ basis sets. For each species, the electronic states, relative energies and geometries of various isomers are reported. According to these calculations, the Pb-terminated linear or quasilinear isomer is the most stable structure for PbCn/PbCn+/PbCn− clusters except for PbC2/PbC2+ and PbC10/PbC10+. Both PbC2 and PbC2+ have bent ground state structure. For neutral PbC10, the global minimum possesses a Pb-containing 11-membered ring structure, while for cationic PbC10+, the Pb-side-on C10 monocyclic configuration has lowest energy. Except for the smallest PbC, PbC+, and PbC−, the electronic ground state is alternate between 3Σ (for n-odd member) and 1Σ (for the n-even member) for linear PbCn and invariably 2Π for linear PbCn+ and PbCn−. The incremental binding energy diagrams show that strong even–odd alternations in the cluster stability exi...

Theoretical studies on the structure of the endohedral CoGe10− cluster anion

Abstract Theoretical studies have been carried out on the structure of the endohedral CoGe 10 − cluster anion using ab initio (HF) and density functional theory (DFT-B3LYP) methods in conjunction with effective core potential basis sets (LanL2DZ and LanL2DZ*). For the important structures, all-electron basis sets plus polarization and diffuse functions (6-31+G*) are also used. At the levels of calculations employed, the bicapped tetragonal antiprism structure with D 4d symmetry is found to be most stable. Compared with the small fragments [Co+Ge 10 − (D 4d )], this structure is 97.7 kcal/mol more stable at the B3LYP/LanL2DZ level. Other low-energy structures have also been optimized on the potential energy surface of the endohedral CoGe 10 − cluster anion.

Experimental and theoretical investigation on binary anionic clusters of AlmBin

Al(m)Bi(n)(-) (m = 1-12; n = 1-4) binary cluster anions are generated by laser ablation of a sample composed of Al and Bi, and studied by reflectron time-of-flight mass spectrometry (RTOF-MS) in the gas phase. Some clusters with magic numbers are present in the mass spectrum. The structures of Al(m)Bi(n)(-) (m + n <or=7) clusters are investigated with the density functional theory (DFT) method and the most likely structures are obtained. The calculations of the binding energy (BE), energy gain (Delta) and HOMO-LUMO gaps confirm that the Al(2)Bi(3)(-) cluster has a very stable structure, which agrees well with the experimental results. It is further established that Al(2)Bi(3)(-) can be considered as a gas-phase Zintl analogue that follows Wades rules and is the analogue of Ga(2)Bi(3)(-) and Sn(5)(2-) Zintl ions.

Generation of [Mm-phenyl]− (M = Mn–Cu) complexes in the gas phase: Metal cluster anions inducement of a selective benzene C–H cleavage

This article reports on the generation of [Mm-phenyl]− n(M = Mn–Cu) complexes, which are very rare cases in chemistry. Experimental results showed that the typical cation products for the reactions of all 3d transition metal clusters (Sc–Cu) with benzene were different [Mm(C6H6)n]+ n(M = Sc–Cu) species, while the typical anion products for the late 3d transition metals were [Mm–C6H5]− n(M = Mn–Cu) complexes. Their formation mechanisms, which involve anion metal clusters inducing a selective benzene C–H cleavage in the gas phase, were proposed.

Study on the (HI)(m)(H(2)O)(n) clusters by photofragment translational spectroscopy and ab-initio calculation

The photodissociation of the clusters (HI)m(H2O)n in the supersonic molecular beam has been investigated at 281.73 nm and 280.99 nm by photofragment translational spectroscopy (PTS). The translational energy distributions of the photofragment I*(2P1/2) show that the photodissociated species is mainly HI(H2O)n (n ≥ 4) clusters. In addition, the structures and the relative stability of (HI)m, (H2O)n and (HI)m(H2O)n (m = 1 ∼ 4, n = 1 ∼ 6) clusters have been obtained by ab initio calculation (the Density Functional Theory). The conclusion of the theoretical analysis is agreeable with the experimental results. So these results indicate that PTS combining theoretical calculation can be used as a new, indirect way to judge the composition of the clusters which are easy to be dissociated and difficult to be detected by mass spectroscopy.