A Study on Structures and Infrared Spectrums of B_nC_mN_l(3≤n+m+l≤5)Ternary Mircoclusters

Based on the density functional theory B3LYP/6-311+G(2df),geometry optimizations were carried out for ternary microclusters B_nC_mN_l(3≤n+m+l≤5).Results indicate that the linear ground states of B_nC_mN_l(n+m+l=3,4,5)clusters are BNC(C_(∞V),~1∑),BBCN(C_(∞V),~2∑), NCCB(C_(∞V),~3∑),NCNB(C_(∞V),~2∑),B_2C_2N(C_(∞V),~2∑),BC_2N_2(C_(2V),~2A_1),B_2CN_2(C_(∞V),~2∑), B_3NC(C_s,~1A'),C_3BN(C_(∞V),~1∑),N_3CB(C_(∞V),~3∑),respectively.BC_2N_2(C_s,~1A)is a bended V shape geometry and B_3NC(C_s,~1A),N_3CB(C_(∞V),~3∑)adopt planar arrangements.Results indicate that the formation of the stronger bond(s)predolninate(s)the relative stabilities of their isomers of BCN mixed cluster systems,and the rich-carbon-nitrogen clusters receive more stabilization energy than that of the rich-boron ones with same atomic number.At the same theory level, vibration frequencies and corresponding intensities of all ground states were also predicted.