Abstract
Successful isolation and characterization of higher diamondoids has revitalized the interest in this compound [1]. Diamondoids represent a group of hydrocarbon molecules with a structure similar to part of a typical diamond structure. In fact, one can successively construct different diamondoids by excising from the diamond crystal lattice and saturating dangling carbon bonds with hydrogen atoms. Recent molecular simulation studies [2] reveal more details about this compound and suggest some possible applications in nanotechnology. Adamantane has important pharmaceutical applications. Adamantane and cyclopentane are also known as “plastic crystals” [3]. The theoretical challenge to simulate those diamondoids mainly comes from the system size. For instance, the smallest one, called adamantane (from αδααχ, the Greek word for diamond) is a tricyclodecane C10H16 (see Figure 10.1). Within the Hartree-Fock approximation and multiple-configuration interaction with a limited basis set, adamantane can be easily handled by much state-of-art software such as Molpro, Gaussian, and GAMES. In this respect, theoretical computations are much easier than those in transition metal oxide compounds and clusters where the electron correlation plays an important role. However, when the system size becomes larger, which is most like those in real experiments, a theoretical investigation becomes rather difficult, especially if one is interested in studying the properties at the first-principles level.
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Zhang, G., George, T.F. (2007). Theoretical Investigations in Retinal and Cubane. In: Mansoori, G.A., George, T.F., Assoufid, L., Zhang, G. (eds) Molecular Building Blocks for Nanotechnology. Topics in Applied Physics, vol 109. Springer, New York, NY. https://doi.org/10.1007/978-0-387-39938-6_11
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