报告题目Title：First-principles materials modeling 第一原理材料模拟
报 告 人Speaker：Riccarda Caputo (Universität Bern, Switzerland)
报告时间Time：2017年6月22日 13:30
报告地点Venue：E106 Meeting Room 会议室，8455新葡萄场网站量子与分子结构国际中心SHU ICQMS
摘要：
The design of innovative materials with targeted properties for specific applications goes
hand in hand with the acquisition of a detailed understanding of their structures and
electronic properties at atomic level. The prediction of unknown or not yet synthesized
compounds, from the sole knowledge of the chemistry of their constituent elements,
represents, in fact, one of the most fundamental challenges in materials design. The
knowledge of crystal and molecular structures is indeed the basis for any further electronic
structure calculations and a valuable support for experimental structure determination [1].
Mapping the phase space of a chemical system implies the study of structure-composition properties
relationships through the variable composition problem of the type host-guest,
as in intercalation and absorption processes, and the variable structure problem, as in
polymorphism [2,3] and phase transitions.
My computational approach combines crystal structure prediction methods, in particular
cluster expansion, random searching and simulated annealing algorithms, with total
energy calculations at Density Functional Theory level.
The case studies that I will present are compounds for energy applications, as hydrogen
storage [4,5] and ion-based batteries [6,7,8], and functionalized compounds [9].
References
[1] Y. Mettan, R. Caputo*, and T. Chatterji. A theoretical and experimental study of the crystal structure
of H2V3O8. RSC Adv., 5, 106543-106550, 2015
[2] G. Zeng, R. Caputo*, D. Carriazo, L. Luo, and M. Niederberger*. Tailoring two polymorphs of
LiFePO4 by efficient microwave-assisted synthesis: A combined experimental and theoretical study.
Chem. Mater., 25, 3399-3407, 2013
[3] R. Caputo*. Polytypism of MoS2. Jacobs J. Inorg. Chem., 1, 1-10, 2016
[4] A. Tekin, R. Caputo*, and A. Züttel. First-principles determination of the ground-state structure of
LiBH4. Phys. Rev. Lett., 104, 215501-215504, 2010
[5] R. Caputo* and A. Tekin. Lithium dihydroborate. First-principles structure prediction of LiBH2. Inorg.
Chem., 51, 9757-9765, 2012
[6] R. Caputo*. Exploring the structure-composition phase space of lithium borocarbide, LixBC for x ≤ 1.
RSC Adv., 3, 10230-10241, 2013
[7] R. Caputo*. An insight into sodiation of antimony from first-principles crystal structure prediction.
Journal of Electronic Materials, 45, 999-1010, 2016
[8] L. O. Vogt, R. Caputo, and C. Villevieille. Bulk analysis of Sn-electrodes in sodium ion batteries.
Technical Report PSI 2014, Electrochemistry Laboratory
[9] M. Furlotti, R. Caputo, F. Krumeich, and R. Nesper*. Seamless rim-functionalization of h-BN with
silica - experiment and theoretical modeling. Chem. Eur. J., 21, 7662-7667, 2015