A theoretical study of B2Li6

Academic Article


  • Structures and energetics of B2Li6 are predicted at HF, MP2 and B3LYP/6-31G(d) including energy evaluations at G2MP2, CBS-Q, and B3LYP/6-311G(2d). Six minima are identified on the singlet surface. The cohesive (B2Li6→B2+Li6) and Li2 elimination energies indicate significant stability for the global minimum 3a, which is a B2 unit with two bridging Li ligands and a bridging tetrahedral Li4 unit. Sandwich structure 3d, containing two triangular Li3 units and relating to a C2Li6 isomer is 6.9 kcal/mol less stable. Diborane[6]-like structure 3g is not a minimum. © 2000 Elsevier Science B.V.
  • Authors

    Published In

    Digital Object Identifier (doi)

    Pubmed Id

  • 24179182
  • Author List

  • Srinivas GN; Chen Z; Hamilton TP; Lammertsma K
  • Start Page

  • 239
  • End Page

  • 247
  • Volume

  • 329
  • Issue

  • 3-4