Piezoelectric Effects of Applied Electric Fields on Hydrogen-Bond Interactions: First-Principles Electronic Structure Investigation of Weak Electrostatic Interactions
详细信息 查看全文
- 作者：Keith A. Werling ; Geoffrey R. Hutchison ; Daniel S. Lambrecht
- 刊名：The Journal of Physical Chemistry Letters
- 出版年：2013
- 出版时间：May 2, 2013
- 年：2013
- 卷：4
- 期：9
- 页码：1365-1370
- 全文大小：284K
- 年卷期：v.4,no.9(May 2, 2013)
- ISSN：1948-7185
文摘
The piezoelectric properties of 2-methyl-4-nitroaniline crystals were explored qualitatively and quantitatively using an electrostatically embedded many-body (EE-MB) expansion scheme for the correlation energies of a system of monomers within the crystal. The results demonstrate that hydrogen bonding is an inherently piezoelectric interaction, deforming in response to the electrostatic environment. We obtain piezo-coefficients in excellent agreement with the experimental values. This approach reduces computational cost and reproduces the total resolution of the identity (RI)-M酶ller鈥揚lesset second-order perturbation theory (RI-MP2) energy for the system to within 1.3 脳 10鈥?%. Furthermore, the results suggest novel ways to self-assemble piezoelectric solids and suggest that accurate treatment of hydrogen bonds requires precise electrostatic evaluation. Considering the ubiquity of hydrogen bonds across chemistry, materials, and biology, a new electromechanical view of these interactions is required.