火炸药学报2018，Vol.41Issue(5)：434-440,7.DOI:10.14077/j.issn.1007-7812.2018.05.002
Endohedrally Helium-doped CL-20:A DFT Treatment
Endohedrally Helium-doped CL-20: A DFT Treatment
摘要
Abstract
In order to investigate whether endohedral He-doping is possible or not in CL 20,a density functional treatment has been carried out at the levels of B3LYP/6-31+ +G(d,p) and B3PW91/6-31 + +G(d,p).Some physicochemical and quantum chemical properties of the helium doped CL-20 (He@CL-20) are compared with the respective values of the parent explosive CL-20.The helium doping caused swelling of CL-20 cage but no bond rupture occurred.Doped helium acquired some positive charge.关键词
CL-20/explosives/Helium/Endohedral doping/density functionalKey words
CL-20/explosives/Helium/Endohedral doping/density functional分类
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Lemi Türker..Endohedrally Helium-doped CL-20:A DFT Treatment[J].火炸药学报,2018,41(5):434-440,7.
