2016年5月3日
$Ab$ $initio$ evaluation of Hamaker constants
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We propose a computational scheme to evaluate Hamaker constants, $A$, of<br />
molecules with practical sizes and anisotropies. Upon the increasing<br />
feasibility of diffusion Monte Carlo methods to evaluate binding curves for<br />
such molecules to extract the constants, we discussed how to treat the<br />
averaging over anisotropy and how to correct the bias due to the<br />
non-additivity. By comparing among several possible ways to estimate the<br />
constants for benzene molecules, from macroscopic Lifshitz theory<br />
($A_\mathrm{L}$) to $ab$ $initio$ binding curve approaches ($A_{\rm add}$), we<br />
found reasonable trends in biases between $A_\mathrm{L}$ and $A_{\rm add}$ to<br />
estimate more realistic $A$. We applied the scheme to cyclohexasilane molecule,<br />
Si$_6$H$_{12}$, used in 'printed electronics' fabrications, getting $A \sim$<br />
105 $\pm$ 2 [zJ], being in plausible range supported even by other possible<br />
extrapolations. The scheme provided here would open a way to use handy $ab$<br />
$initio$ evaluations to predict wettabilities as in the form of materials<br />
informatics over broader molecules.
molecules with practical sizes and anisotropies. Upon the increasing<br />
feasibility of diffusion Monte Carlo methods to evaluate binding curves for<br />
such molecules to extract the constants, we discussed how to treat the<br />
averaging over anisotropy and how to correct the bias due to the<br />
non-additivity. By comparing among several possible ways to estimate the<br />
constants for benzene molecules, from macroscopic Lifshitz theory<br />
($A_\mathrm{L}$) to $ab$ $initio$ binding curve approaches ($A_{\rm add}$), we<br />
found reasonable trends in biases between $A_\mathrm{L}$ and $A_{\rm add}$ to<br />
estimate more realistic $A$. We applied the scheme to cyclohexasilane molecule,<br />
Si$_6$H$_{12}$, used in 'printed electronics' fabrications, getting $A \sim$<br />
105 $\pm$ 2 [zJ], being in plausible range supported even by other possible<br />
extrapolations. The scheme provided here would open a way to use handy $ab$<br />
$initio$ evaluations to predict wettabilities as in the form of materials<br />
informatics over broader molecules.
- ID情報
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- arXiv ID : arXiv:1605.00580