Potential energy surfaces for the interaction of hydrogen atoms with beryllium metal clusters

With a modified CNDO/2 molecular orbital approach, potential energy surfaces are computed for the attack of beryllium atom clusters simulating “smooth” (0001) and “corrugated” (1010) faces of beryllium metal. Several stable sites for chemisorption are found with binding energies of 40–55 kcal/mole, but penetration of the lattice appears possible at some points. Results are compared with the preliminary ab initio predictions of Bauschlicher, Liskow, Bender and Schaefer.