2011 年 52 巻 8 号 p. 1689-1692
In this paper, the new transparent conductive material, Mg(OH)2-C is analyzed by an ab initio quantum chemical calculation based on the density of states (DOS) with DV-Xα calculation. In this study the calculation of DOS for Mg(OH)2 by DV-Xα calculation with Mg(OH)2 cluster model was carried out first to assure the validity of our calculation. Next, it was hypothesized that Mg(OH)2-C is modeled with MgOHOC cluster as well as the Mg(OH)2 cluster. The expected behavior of the MgOHOC DOS well agrees with the experimental results for Mg(OH)2-C, and the hypothesized MgOHOC model well explained the characteristics of the Mg(OH)2-C. Moreover, replacing a part of the H atoms with C atoms in some of nonconductive hydroxide materials yields conductivity as well as our MgOHOC, because the reason of the MgOHOC conductivity appearance is the one by the replacements from the OH bond to the OC bond and the characteristics of Mg atom doesn’t especially take the part of the conductivity appearance.
