This work presents a new science called atomic and molecular reaction statics (AMRS). There are four parts for AMRS, i.e. the group theoretical derivation of molecular electronic states, the principle of microscopic reversibility, the principle of microscopic transitivity and the optimum energy process rule. AMRS has been developed for about twenty years.atomic and molecular reaction statics, group theoretical derivation, the principle of microscopic transitivityThe term atomic and molecular reaction statics (AMRS) is developed from the study of the molecular potential energy function. The molecular potential energy function without the description of the electronic states and the reasonable dissociation limits is certainly meaningless; however, this situation appears, sometimes, in the articles. The same electronic state for a given molecule may have different dissociation limits, for example, the ground state of 1 2 1 H O(X A ) has possible dissociation channels characterized by giving electronic states for the dissociated fragments, i.e.

Yang Ze-Jin(杨则金) a) † , Gao Qing-He(高清河) b) , Li Jin(李 劲) c) , Linghu Rong-Feng(令狐荣锋) d) , Guo Yun-Dong(郭云东) e) , Cheng Xin-Lu(程新路) f) , Zhu Zheng-He(朱正和) f) , and Yang Xiang-Dong(杨向东) f)

First-principles calculations are performed to determine the structures of grain boundary (GB) in 2D phosphorene and two typical GBs have been predicted: A-GB and Z-GB defects. The effects of a single substitutional C (O) dopant atom on the energetics and electronic properties were further investigated. Our results indicate that the grain boundary region is reactive and C or O impurity atoms prefer to be incorporated into the GB region atoms instead of the phosphorene bulk region. Particularly, it was found that the formation of OP along the GBs is an exothermic process. Furthermore, both C and O doping inside the grain boundary defects give rise to magnetism in phosphorene. The band structures are also dramatically tuned by the C (O) doping. The study suggests that GBs in 2D phosphorene provide an accessible structure such that the electronic and magnetic properties can be effectively tailored by C or O doping.

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