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Biphenyl (Bp) and its related compounds are widely applied in single-molecule electronic devices. In this study, the effects of micro-solvation on the hole capture (ionization) dynamics of Bp were investigated by means of direct ab initio molecular dynamics (AIMD) simulations. The micro-solvation of Bp was simulated using one and two water molecules (i.e., Bp(H2O)n (n=0–2)). The reaction dynamics...
Electronic structures and formation mechanism of hydrogen functionalized carbon nanotube (CNT) have been investigated by means of density functional theory (DFT) method. The mechanism of hydrogen addition reaction to the CNT surface was also investigated. Pure and boron-nitrogen (BN) substituted CNT (denoted by CNT and BN-CNT, respectively) were examined as the carbon nanotubes. It was found that...
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