Dissociative adsorption modes of TATB on the Al (111) surface: a DFT investigation.

ABSTRACT: Herein, the adsorption modes and electronic structures of TATB/Al (111) systems were investigated using the density functional theory (DFT) approach. We found that chemical adsorption led to the decomposition of the TATB molecule on the Al surface by four adsorption modes. All the adsorption configurations were accompanied by fractures of the N-O bonds in the nitro groups. In addition, there was a hydrogen atom transfer for 5P. For parallel and vertical adsorptions, the TATB molecules favored planar or quasi-planar structures. The order of total energy with BSSE correction matches well with the order of adsorption energy. The absolute values of energy and adsorption energy of 6P and 6V are highest in the parallel and vertical adsorption systems, respectively. Electrons are transferred from

SUBMITTER: Zhao GZ 

PROVIDER: S-EPMC9063387 | biostudies-literature | 2019 Apr

REPOSITORIES: biostudies-literature