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Citation: Wu Hai-Shun, Xu Xiao-Hong, Zhang Cong-Jie, Zhang Fu-Qiang. Structure and Chemical Bonding of (XN)4R4 Cubic Clusters[J]. Acta Physico-Chimica Sinica, ;2002, 18(02): 127-130. doi: 10.3866/PKU.WHXB20020207 shu

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

1.
Department of Chemistry,Shanxi Normal University,Linfen　041004

Received Date: 14 August 2001
Available Online: 15 February 2002

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.
- (XN)4R4 cubic clusters;Density function theory(DFT) method;　Structure;Chemical bond
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