✍ Scribed by Jian-Min Zhang; Ying-Ni Duan; Ke-Wei Xu; Vincent Ji; Zhen-Yong Man
No coin nor oath required. For personal study only.
Under generalized gradient approximation (GGA), geometrical structure, size dependence of stability and electronic properties of neutral Mg n , singly charged cationic Mg n + and singly charged anionic Mg n À clusters consisting of up to 11 atoms have been studied systematically by ab initio method within the norm-conserving pseudopotentials. In addition to the electronic shell effects, the ''closed'' geometrical structure can also enhance the stability of the clusters. The enhanced stability for the cationic cluster resulted from the removal of an antibonding electron is larger than that for the anionic cluster by promoting an extra electron to occupy a bonding orbital. The density of states (DOS) shows the increase in interaction between valence and unoccupied states leads to an increase in s-p hybridization.
📜 SIMILAR VOLUMES
## Abstract Multiphoton ionization of pyridine–ammonia binary clusters was studied using a time‐of‐flight mass spectrometer at 532 nm laser wavelength. The experimental results showed that the main products of the cluster ionization were the protonated cluster ions [(Py)~__n__~(NH~3~)~__m__~H]^+^.
## Abstract For Abstract see ChemInform Abstract in Full Text.
The clustcrmg energcs of the reactlons, H(M)'+ 11 -H(U): (Xl = CO and Nz), were cnlculntcd by nb lnltlo smgle configuration LCAO SCF MO and SCEP methods The calculated energws axe III good agreement wtth the experImental enthalpies