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The electronic density of state and optical properties of the SI methanehydrates with three different configurations are calculated by first-principle,including (abbreviated as cI, similarly hereinafter), each cage is fully filledwith only one methane molecule; (cII), only one of the small cage lacks itsunique methane molecule; (cIII), only one large cage lacks its unique methanemolecule. The results show that the hydrate is most stable in the cI due to itsperfect structure, the cII is less stable, whereas the cIII is least stableowing to its larger structural distortion after the loss of methane. On thecontrary, loss of a methane from cII causes negligible deformation. Theelectronic density of states and the energy band gap of the cII is almost thesame with those of cI, differing obviously with those of cIII. Methane hydrateis only responsive to light in the ultraviolet region, revealing their similarproperties, regardless of their structural discrepancies, or/and the differentratios of water and methane molecules, 46/8=5.75 versus 46/7=6.57. Ourcalculations demonstrate that the lack of one methane in the cII causesnegligible influence to the lattice structure and therefore to the electronicand optical properties in comparison with the cI, whereas the lack of onemethane in the cIII can cause detectable changes. These results might providevaluable reference to the industrial exploration.

First-principle study on the electronic and optical properties of cavities occupancy of SI methane hydrates