Chemisorption of CNH2 and HCNH on the Ni(111) surface

The chemisorption of CNH2 and HCNH on Ni(111) is studied using an ab initio configuration interaction embedding theory. Both CNH2 and HCNH strongly bind to the Ni(111) surface with HCNH more stable by 31.7 kcal/mol. CNH2 is adsorbed at a bridge site via the C atom. Both C and N atoms in HCNH are involved in bonding to the surface with the C-N bond parallel to the surface. The calculated CN stretching frequencies and bond lengths are 1335 cm−1 and 1.32 Å for CNH2 and 1457 cm−1 and 1.32 Å for HCNH, respectively.