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タイトル: A Computational Scheme To Evaluate Hamaker Constants of Molecules with Practical Size and Anisotropy
著者: Hongo, Kenta
Maezono, Ryo
キーワード: Quantum Monte Carlo
Hamaker constant
Liquid process
発行日: 2017-10-05
出版者: American Chemical Society
誌名: Journal of Chemical Theory and Computation
巻: 13
号: 11
開始ページ: 5217
終了ページ: 5230
DOI: 10.1021/acs.jctc.6b01159
抄録: We propose a computational scheme to evaluate Hamaker constants, A, of molecules with practical sizes and anisotropies. Upon the increasing feasibility of diffusion Monte Carlo (DMC) methods to evaluate binding curves for such molecules to extract the constants, we discussed how to treat the averaging over anisotropy and how to correct the bias due to the nonadditivity. We have developed a computational procedure for dealing with the anisotropy and reducing statistical errors and biases in DMC evaluations, based on possible validations on predicted A. We applied the scheme to cyclohexasilane molecule, Si6H12, used in “printed electronics” fabrications, getting A ≈ 105 ± 2 zJ, being in plausible range supported even by other possible extrapolations. The scheme provided here would open a way to use handy ab initio evaluations to predict wettabilities as in the form of materials informatics over broader molecules.
Rights: This is an open access article published under an ACS AuthorChoice License (http://pubs.acs.org/page/policy/authorchoice_termsofuse.html), which permits copying and redistribution of the article or any adaptations for non-commercial purposes. Kenta Hongo, and Ryo Maezono, Journal of Chemical Theory and Computation, 13(11), 2017, 5217-5230. DOI:10.1021/acs.jctc.6b01159
URI: http://hdl.handle.net/10119/15354
資料タイプ: publisher
出現コレクション:e10-1. 雑誌掲載論文 (Journal Articles)


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