Bole Chen
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Geometries and Stabilities of Chromium doped Nitrogen Clusters: Mass Spectrometry and Density Functional Theory Studies Open
Metal-doped nitrogen clusters serve as effective models for elucidating the geometries and electronic properties of nitrogen-rich compounds at the molecular scale. Herein, we have conducted a systematic study of VIB-group metal chromium (C…
Geometries and stabilities of chromium doped nitrogen clusters: mass spectrometry and density functional theory studies Open
The chromium doped nitrogen clusters are studied by mass spectrometry technique and DFT calculations.
Structural evolution and stability of plutonium oxide clusters Open
Plutonium oxide clusters have attracted great interest as potential complex for the separation or storage of radioactive plutonium elements. However, the structural stability, chemical bonding mechanism and maximum oxygen adsorption capaci…
View article: Ternary Na-P-H superconductor under high pressure
Ternary Na-P-H superconductor under high pressure Open
Most of the H-rich superconductors have so far been discovered to be clathrate structures. Several clathrate hydrides, including H3S, LaH10, and CaH6, were predicted to be excellent superconductors through structural searches and were late…
View article: Geometric and electronic diversity of metal doped boron clusters
Geometric and electronic diversity of metal doped boron clusters Open
Being intermediate between small compounds and bulk materials, nanoparticles possess unique properties different from those of atoms, molecules, and bulk matter. In the past two decades, a combination of cluster structure prediction algori…
View article: Phase stability and superconductivity of lead hydrides at high pressure
Phase stability and superconductivity of lead hydrides at high pressure Open
Density functional theory calculations and crystal structure predictions using the particle swarm optimization method have been combined to determine stable hydrides of lead under pressure. In contrast to other group-IVa hydrides, the stoi…
View article: Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene
Probing the structure and electronic properties of beryllium doped boron clusters: A planar BeB16− cluster motif for metallo-borophene Open
Beryllium-doped boron clusters display essential similarities to borophene (boron sheet) with a molecular structure characterized by remarkable properties, such as anisotropy, metallicity and high conductivity. Here we have determined low-…