%A Wu Hai-Shun;Xu Xiao-Hong;Zhang Cong-Jie;Zhang Fu-Qiang
%T Structure and Chemical Bonding of (XN)4R4 Cubic Clusters
%0 Journal Article
%D 2002
%J Acta Physico-Chimica Sinica
%R 10.3866/PKU.WHXB20020207
%P 127-130
%V 18
%N 02
%U {http://www.whxb.pku.edu.cn/CN/abstract/article_24359.shtml}
%8 2002-02-15
%X 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.