Acta Phys. -Chim. Sin. ›› 2002, Vol. 18 ›› Issue (02): 127-130.doi: 10.3866/PKU.WHXB20020207

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Structure and Chemical Bonding of (XN)4R4 Cubic Clusters

Wu Hai-Shun;Xu Xiao-Hong;Zhang Cong-Jie;Zhang Fu-Qiang   

  1. Department of Chemistry,Shanxi Normal University,Linfen 041004
  • Received:2001-08-14 Revised:2001-10-22 Published:2002-02-15
  • Contact: Wu Hai-Shun

Abstract: Using density function theory (DFT),the geometries,electron structure,vibration frequency and enthalpy variation of the chemical reaction of (XN)4R4 (X=C,Si,Ge;R=H,CH3,NH2,OH) and its precursor compound (RXNR)2 have been calculated at B3LYP/6-311G level.The results show that (RCN)4 is more stable than (CNR)4.EZP is the smallest when R=H and the largest as R=CH3,and decreases generally as R is C,N and O.

Key words: (XN)4R4 cubic clusters, Density function theory(DFT) method,  Structure, Chemical bond