Studies on Electron-counting Rules for High-nuclearity Transition Metal Clusters
JIN Chengshu;MA Songyan;CHI Yunchao;WANG Peihua;JIN Fengyou;LI Fangtai;School of Food and Pharmaceutical Engineering,Suihua University;
This paper introduces the current progress on electron-counting rules for high-nuclearity transition metal clusters. The equation on the rule for high-nuclearity transition metal clusters is suggested as follows: NVE = 2( 4n_s+ 9M_s-L_s+ L_i+ xM_i+ Z) + K in which NVE is the number of cluster valence electrons. nsand Msare the number of surface main group atoms and surface transition metal atoms. Msincludes capping transition metal atoms. Lsis the number of surface edges. Miis the number of interstitial transition metal atoms. If an interstitial atom lies in pyramid top,it can not constitute a pentagonal pyramid,hexagonal pyramid,or polygonal pyramid( vertices more than 6) with surface transition metal atoms.Liis the number of edges made by interstitial atoms. x is the coefficients of Mix is equal to 0 if chemical bonds don't exist between interstitial transition metal atoms; x is 1 if chemical bonds exist between Miterms.( NVE)Wis the number of valence electrons obtained from Wade's rule or Lauher's EHMO method,( NVE)Lis the number of valence electrons obtained from the noble gas rule,( NVE)Wminus( NVE)Lequal to 2 Z. An interstitial transition metal atom is buried inside fragments( Z 0) indicated by M_(i0),which is only to be as electron donor. nsdoesn't include the interstitial and capping main group atoms,and must participate to generate a fragment( Z 0) inside which M_(i0) is buried. Licouldn't be made by M_(i0) with other atoms. K is the number of single valence electrons.
【CateGory Index】： O641.4