First-principles study on molecular dissociation under metallization pressure in aromatic monomolecular crystals with iodine atoms
First-principles study on molecular dissociation under metallization pressure in aromatic monomolecular crystals with iodine atoms
复制标题
碘原子芳香族单分子晶体金属化压力下分子解离的第一性原理研究
DOI：
10.1088/0953-8984/14/44/306
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发表时间：
2002
期刊：
影响因子：
--
通讯作者：
T. Ohno
中科院分区：
文献类型：
--
作者：
Y. Tateyama;T. Ohno
利用第一性原理计算研究了碘对苯胺（IA）和六碘苯（HIB）在压力下的金属化机理和分子离解的可能性。我们发现IA中的金属化是由分子相中的能带重叠引起的，并且金属化之后不发生解离。另一方面，在HIB中，发现带重叠机制的可能性较小，这意味着在金属化之前将发生结构转变。这两种机制与I2双原子分子晶体完全不同，表明C6环和O原子的重要作用。
We have examined the metallization mechanism and possibility of molecular dissociation in iodanil (IA) and hexa-iodobenzene (HIB) under pressure by using first-principles calculations. We found that the metallization in IA is caused by the band overlap in the molecular phase and dissociation does not follow the metallization. In HIB, on the other hand, the band overlap mechanism is found to be less probable, which implies that a structural transformation will occur before the metallization. Both mechanisms are completely different from that for I2 diatomic molecular crystal, and suggest essential roles of C6 rings and O atoms.