• Publications
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Funnel hopping: Searching the cluster potential energy surface over the funnels.
TLDR
A simple version of the genetic algorithm as the GO-phase, the funnel-hopping method can locate all the known putative global minima of the Lennard-Jones clusters and the extremely short-ranged Morse clusters up to cluster size N=160 with much lower costs compared to the basin-hopped methods. Expand
Enhanced electrochemical performances of multi-walled carbon nanotubes modified Li3V2(PO4)3/C cathode material for lithium-ion batteries
Abstract The multi-walled carbon nanotubes (MWCNTs) modified Li3V2(PO4)3/C composite is synthesized by polyvinyl alcohol (PVA) based carbon-thermal reduction method using MWCNTs as a highlyExpand
New insight into the electronic shell of Au(38)(SR)(24): a superatomic molecule.
TLDR
Based on the recently proposed super valence bond model, the 23c-14e bi-icosahedral Au(23)((+9)) core of Au(38)(SR)(24) is proved to be a superatomic molecule. Expand
Structural determination of (Al2O3)n (n = 1-7) clusters based on density functional calculation
Abstract We obtained the geometrical structures of (Al 2 O 3 ) n ( n  = 1–7) clusters via genetic algorithm plus density functional theory method. Benchmark calculations show that the B3LYP/6-311 + GExpand
Size evolution and ligand effects on the structures and stability of (AuL)n (L = Cl, SH, SCH3, PH2, P(CH3)2, n = 1–13) clusters
The synthesis and characterization of ligand protected gold nanoclusters (AumLn) have attracted great interest. After the crystallization of Au102(SR)44 and Au25(SR)18− clusters, the syntheses andExpand
Structural Determination of (Al2O3)n (n = 1-15) Clusters Based on Graphic Processing Unit
TLDR
A GPU-based genetic algorithm for structural prediction of clusters and a high acceleration ratio compared to a CPU is developed and structures of (Al2O3)n clusters are successfully located and their low-lying structures are predicted. Expand
Ferrocene analogues of sandwich M(CrB₆H₆)₂: a theoretical investigation.
TLDR
This work investigates first the bonding style of the d atom orbital interacting with the π MO which was formed by p-d atomic orbitals, and indicates that the metal-doped borane ring can also be an ideal type π-electron donor ligand to stabilize the transition metal. Expand
B14: an all-boron fullerene.
  • Longjiu Cheng
  • Chemistry, Medicine
  • The Journal of chemical physics
  • 14 March 2012
TLDR
Experiments revealed that small boron cluster anions and cations are (quasi-)planar, and chemical bonding analysis given by AdNDP reveals that the B(14) cage is an all-boron fullerene with 18 delocalized σ-electrons following the 2(n+1)(2) rule of spherical aromaticity. Expand
Superatom networks in thiolate-protected gold nanoparticles.
TLDR
Chemical bonding analysis confirms that a 2esuperatom network exists in [Au20(SR)16] (see picture: Au yellow, SR purple, superatoms tetrahedra/red), this model explains the properties of this species. Expand
Electronic Stability of Phosphine-Protected Au20 Nanocluster: Superatomic Bonding
A recent experiment reported that a newly crystallized phosphine-protected Au20 nanocluster [Au20(PPhy2)10Cl4]Cl2 [PPhpy2 = bis(2-pyridyl)phenylphosphine] owns a very stable Au20 core, but the numberExpand
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