The Quantum Chemistry of Transition Metal Surface Bonding and Reactivity

摘要: The electronic basis to the surface chemical bond of molecules and atoms chemisorbed transition-metal surfaces is introduced. bonding features that determine preference an adsorbate for different coordination sites are identified. This related a discussion chemisorption as function particle size. Lateral effects relevant at high coverage discussed with chemisorption-induced reconstruction. analysis focuses on relation energy degree delocalization d-valence electrons distribution over antibonding complex fragment orbitals. model molecule formation embedded into metal shown be good approximation. chapter concludes transition states elementary reactions small adsorbed molecular species. structure such relate in interesting way nature activated (p-bond vs s bond) topology reaction center.