Abstract
The last chapter describes the use of potential energy surfaces (PESs) to explore for new carbon allotropes and hydrocarbons, including prism carbon tubes and double-layered honeycomb carbon sheets. A key building block of these structures is a four-membered carbon ring. Analyses of their structures and energies based on PESs show their untypical and interesting properties. Further explorations are done also for heteroatomic systems. This chapter uses potential energy surfaces (PESs) not to globally explore the chemical space but to explore for peculiar sorts of new structures. Several carbon allotropes, hydrocarbons and heteroatomic systems are explored for. These structures contain four-membered rings as key building blocks and show untypical geometries and properties.
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