【摘 要】
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The structures,stabilities and chemical bonds of NM3X and NM2X2 +(M=Al and Ga; X=Si,Ge,Sn and Pb)clusters have been investigated using density functional theory(DFT).Calculated results indicate that t
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The structures,stabilities and chemical bonds of NM3X and NM2X2 +(M=Al and Ga; X=Si,Ge,Sn and Pb)clusters have been investigated using density functional theory(DFT).Calculated results indicate that the global minima of the eighteen clusters are planar quadrilateral,in which N atom situated at the center as shown in Figure 1.The bond distances and Wiberg bond indices of N-M and N-X show that the lowest-energy structure contains a planar tetracoordinate nitrogen(ptN).NM3X and NM2X2 +(M=Al and Ga; X=Si,Ge,Sn and Pb)clusters with ptN obey 18 valence electrons rule.The vertical detachment energies(VDEs)of the NM3X(M=Al and Ga; X=Si,Ge,Sn and Pb)clusters are between 6.59 and 7.27 eV,the vertical electron affinities(VEAs)between 0.88 and 1.52 eV.The HOMO-LUMO energy gaps of NM3X and NM2X2 +(M=Al and Ga; X=Si,Ge,Sn and Pb)clusters are between 2.18 and 3.54 eV.Moreover,the ground state structures of NM3X and NM2X2 + clusters have a delocalized π bond(Π5 2)over the whole molecule.
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