Energy landscapes in inorganic chemistry

Abstract

The energy landscape of a chemical system is the underlying mathematical structure, on which the time evolution and dynamics of the system unfolds. Studying the various cost and energy landscapes associated with chemical systems, yields insights into the metastable chemical compounds capable of existence on given observational time scales, ranging from simple molecules and clusters over biomolecules, monolayers and nanotubes, bulk crystalline and amorphous solids, to generalized phase diagrams in chemical systems. The complex barrier structure of the landscape determines the stability of the various metastable compounds feasible in the chemical system, and its study elucidates possible transformations as function of thermodynamic parameters such as temperature, pressure, or electromagnetic fields. The analysis of the time-dependent extended energy landscapes encompassing both the chemical system of interest and its environment provides guidance for the design and optimization of synthesis routes, and determines the compounds’ suitability in technological applications. In this chapter, we present the fundamental concepts of energy and cost function landscapes for both isolated chemical systems and those in contact with the environment, discuss the importance of time scales in the emergence of stable regions that represent thermodynamically metastable compounds and non-equilibrium phases such as glasses, give a short overview over general types of algorithms that are most commonly used in global explorations of energy landscapes, and discuss a number of examples for the application of energy landscape concepts and tools in the study of chemical systems.