Haigang Lu

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We explore the structural and bonding properties of the electron-deficient boron oxide clusters, using a series of B3On(-/0/+) (n = 2-4) clusters as examples. Global-minimum structures of these boron oxide clusters are identified via unbiased Coalescence Kick and Basin Hopping searches, which show a remarkable size and charge-state dependence. An array of(More)
Using the first principle methods, we proposed a series of three-chain boron cages B6n+14 (n = 1-12) which are mainly built by fusing three boron semi-double-rings. Their simple geometric structures (approximate D3 or C3 symmetry) facilitate their bottom-up syntheses from the hexagonal B7 and the double-chain boron clusters, such as B2, B4, B6, B8H2, B10H2,(More)
Inorganic benzene-like compounds such as boroxine and borazine are of interest in chemistry. Here we report on theoretical prediction of a new member of the inorganic benzene family: boronyl boroxine. This perfectly planar D3h B6O6 (1, (1)A1') cluster is identified as the global minimum of the system at density functional theory (B3LYP) and molecular(More)
Potassium ion in water plays a very important role in chemistry and biology. In this paper, we investigated the hydration structure and coordination of K(+) solvation in water at 300 and 450 K using ab initio Car-Parrinello molecular dynamics. The K(+)-oxygen radial distribution function indicated that the perturbation of K(+) on the water structure is(More)
The nearly linear relationship between hydrogen-bond strength at the CCSD(T)/Aug-cc-pVTZ level and the electron density at the bond critical point in the atoms-in-molecules theory provides a practical means of calculating the hydrogen-bond strength in liquid water. A statistical analysis of the hydrogen-bonds obtained from Car-Parrinello molecular dynamics(More)
We propose a novel stable borophene (referred to as H-borophene) by tiling seven-membered rings side by side, which is a novel construction pattern never reported in boron sheets or other sheets. It is able to serve as the common precursor of borospherenes (e.g., B39-, B40, B41+, and B422+). Interestingly, a Dirac point appeared at about 0.33 eV below the(More)
Boron could be the next element after carbon to form two-dimensional monolayer structures. Using the ab initio global searches, we found all low-lying monolayer boron sheets with 1-4 hexagonal holes in each unit cell. The two most stable boron sheets are composed of two kinds of elementary units with isolated-hexagon and twin-hexagon holes, respectively, so(More)
  • Haigang Lu
  • 2015 International Conference of Educational…
  • 2015
Controlling access to multimedia lecterns is an important yet complicated part of multimedia teaching management. Traditional measures are problematic in many ways. For instance, manual unlocking is human costly, ID cards issued to users often get lost. In order to solve these problems, this paper proposes to design a new type of access control system on(More)
An approach of atomic orbitals in molecules (AOIM) has been developed to study the atomic properties in molecules, in which the molecular orbitals are expressed in terms of the optimized minimal atomic orbitals. The atomic electronegativities are calculated using Pauling's electronegativity of free atom and are employed to find the electronegativity(More)
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