ER-BOC calculations of crystal bulk properties from smallest-cluster models.
Ab initio calculation of bulk properties of crystals with a high accuracy, which is a long-time goal of solid chemistry and physics, is still difficult and expensive because a large cluster is required as a crystal structure model. This article proposes a model based on density functional theory (DFT) quantum chemistry calculations and the assumption that the bond order of a given atom with its nearest atoms in a compound is conserved over the entire range from its diatomic molecules to clusters and further to crystals. This entire range bond order conservation (ER-BOC) provides an effective way to correlate bulk properties of crystals with those of the corresponding molecules and small clusters. By combining this ER-BOC principle with hybrid DFT quantum chemistry calculations, accurate predictions of the bulk bond lengths of a crystal can be made using calculations on small clusters.
Hu
Yun Hang
YH
Corporate Strategic Research, ExxonMobil Research and Engineering Company, 1545 Route 22 East, Annandale, New Jersey 08801-0998, USA. yhu@buffalo.edu