• 文献标题:   Sandwich Complex of TATB/Graphene: An Approach to Molecular Monolayers of Explosives
  • 文献类型:   Article
  • 作  者:   ZHANG CY, CAO X, XIANG B
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   CAEP
  • 被引频次:   30
  • DOI:   10.1021/jp1104505
  • 出版年:   2010

▎ 摘  要

We confirm that graphene is a good carrier for laying molecular monolayers of an explosive, 1,3,5-triamino-2,4,6-trinitrobenzene (TATB), attributed to the strong chemical bonding of pi-pi stacked attraction between the TATB/graphene layers. And we report some predicted properties of a supermolecular complex of the TATB/graphene layers overlaid alternately: interlayer distance, 3.4 angstrom; enthalpy of formation, -121.8 kJ/mol; packing density, 2.112 g/cm(3); increased band gap relative to graphite, 0.2 eV; detonation enthalpy, 1.61 kJ/g; detonation pressure, 10.5 GPa; detonation velocity, 2.40 km/s; and lubricating property better than graphite. By adjusting the number proportion and the overlaying order of the two kinds of layers, we can obtain hopefully a series of complexes with adjustable properties. It could be an approach to molecule monolayers of explosives in microdevices.