@article{oai:repo.qst.go.jp:00047986,
 author = {池田, 隆司 and 池田 隆司},
 issue = {12},
 journal = {The Journal of Chemical Physics},
 month = {Sep},
 note = {We performed first-principles-based simulations of weathered biotites (WBs) including alkali metal ions to investigate the adsorption states of interlayer cations and the cation/water distribution in their interlayer. Our simulations suggest that the inclusion of Fe3+ ions in octahedral sheets of WBs alters significantly the vibrational states, the adsorption states of alkali ions, and the cation/water distribution in our WBs. The Al–O bond cleavage suggested to occur in Fe3+-rich regions of WBs upon the H2O adsorption on Al3+ in tetrahedral sheets enhances greatly the dipole moment of adsorbed H2O molecules, thus enhancing the preference for aggregating inner-sphere complexes of heavy alkali ions particularly Cs+.},
 title = {First-principles-based simulation of interlayer water and alkali metal ions in weathered biotite},
 volume = {145},
 year = {2016}
}