168 citations · 362 across the 20 of their papers we have counts for
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One-Dimensional Metallic Polymeric Nitrogen
Kewei Ding, Junyi Miao, Ying Liu +7
The pressure-induced metallic states of light elements attract significant attention, because of potential applications as high-temperature superconductor and high-energy-density m…
Edge Exposure as the Trigger for Structural Instability in LP-N and HLP-N
Guo Chen, Xianlong Wang
LP-N and HLP-N are promising high-energy-density materials. However, these materials synthesized under high pressure cannot be maintained stable at ambient conditions. The mechanis…
Unsaturated Dinitrogen Difluoride under Pressure: toward high-Energy Density Polymerized NF Chains
Guo Chen, Ling Lin, Chengfeng Zhang +3
Based on first-principles calculations and ab initio molecular dynamics simulations, the polymerisation of the unsaturated cis dinitrogen-difluoride (cis-N2F2) molecular compound i…
Realizing stable zig-zag polymeric nitrogen chains in P-N compounds
Chengfeng zhang, Guo Chen, Yanfeng Zhang +2
The zig-zag Nitrogen (N) chain similar to the Ch-N structure has long been considered a potential high energy density structure. However, all previously predicted zig-zag N chain s…
High-pressure synthesis of K_{4}N_{6} compound entirely composed of aromatic hexazine [N_{6}]^{4-} anion
Jie Zhang, Tingting Ye, Guo Chen +4
The synthesis of hexazine N_{6} ring is another milestone in nitrogen chemistry after that of aromatic [N_{5}]^{-} anion. However, due to the diversity of carried charges, realizin…
Charge transfer induced cubic gauche nitrogen from azides
Tingting Ye, Yuxuan Xu, Guo Chen +5
Cubic gauche nitrogen (cg-N) with a three-dimensional network of N-N single bonds attracted lots of attentions in last decades, since it theoretically has five times larger energy…
Realized Stable BP-N at Ambient Pressure by Phosphorus Doping
Guo Chen, Chengfeng Zhang, Yuanqin Zhu +3
Black phosphorus nitrogen (BP-N) is an attractive high-energy-density material. However, high-pressure synthesized BP-N will decompose at low-pressure and cannot be quenched to amb…
Free-standing cubic gauche nitrogen stable at 760 K under ambient pressure
Yuxuan Xu, Guo Chen, Fei Du +7
Cubic gauche nitrogen (cg-N) has received wide attention due to its high energy density and environmental friendliness. However, existing synthesis methods for cg-N predominantly r…
Route to stabilize cubic gauche polynitrogen to ambient conditions via surface-saturation by hydrogen
Guo Chen, Caoping Niu, Wenming Xia +3
Cubic gauche polynitrogen (cg-N) is an attractive high-energy density material. However, high-pressure synthesized cg-N will decompose at low-pressure and cannot exist at ambient c…
The stability of graphene based Möbius strip with vacancy at high temperature
Kaishuai Yang, Chuanguo Zhang, Xiaohong Zheng +2
By using the density functional theory (DFT) combined with the molecular dynamics (MD) simulations, structural and electronic properties of mono-vacancy (MV) defect in Möbius strip…
Electronic Structures of N-doped Graphene with Native Point Defects
Zhufeng Hou, Xianlong Wang, Takashi Ikeda +3
Nitrogen doping in graphene has important implications in graphene-based devices and catalysts. We have performed the density functional theory calculations to study the electronic…
Organometallic Wires Constructed from Transitional Metals and Anthracene: A Theoretical Study
Xianlong Wang, Xiaohong Zheng, Zhi Zeng
The properties of organometallic wires [TM2(Ant)] constructed with transitional metals (TM = Sc, Ti, V, Cr, Mn and Fe) and anthracene (Ant) are investigated by first-principles cal…
Growth model investigation of Vanadium-Benzene Polymer
X. L. Wang, M. Y. Ni, Z. Zeng
Electronic and magnetic properties of VnBzn+1 sandwich clusters are investigated using density functional theory. Growth model is applied to investigate the property change of Vana…