文献类型：期刊文献

英文题名：Theoretical Study of Twinning Boundaries in Twinned Gold Nanorod Using Evolutionary Algorithms Aided Computational Simulations

作者：Nie, Ting[1,2];Gong, Xue-Qing[1]

机构：[1]East China Univ Sci & Technol, Key Lab Adv Mat, Ctr Computat Chem, 130 Meilong Rd, Shanghai 200237, Peoples R China;[2]East China Univ Sci & Technol, Res Inst Ind Catalysis, Sch Chem & Mol Engn, 130 Meilong Rd, Shanghai 200237, Peoples R China

年份：2019

卷号：123

期号：51

起止页码：31103

外文期刊名：JOURNAL OF PHYSICAL CHEMISTRY C

收录：;EI(收录号：20195207925713);WOS:【SCI-EXPANDED(收录号:WOS:000505632900037)】；

基金：We are grateful for financial support from the National Key R&D Program of China (2018YFA0208602), National Natural Science Foundation of China (21573067 and 21825301), and Program of Shanghai Academic Research Leader (17XD1401400). The authors also thank the National Super Computing Center in Jinan for computing time.

语种：英文

外文关键词：Evolutionary algorithms - Gold - Twinning - Charge transfer - Nanorods - Catalyst activity

摘要：Fivefold twinned gold nanorods have been widely used in many different fields. It is crucial to understand their twinning structures BA and related activities. In this work, we conducted computational simulations of the twinning boundaries of the 5-fold twinned gold nanorod, which consists of five single crystal regions and one irregular boundary region with a 7.5 degrees wedge angle. Force-field calculations aided by an evolutionary algorithm based optimization scheme were performed to extensively sample the twinning boundary structures, and several analytical schemes were used to describe the differences among the various located structures, which also help better understand their relationship with stabilities. Moreover, adsorptions of probe molecules at different regions of the twinned gold nanorods, as well as those at single crystalline Au surfaces, were also calculated to illustrate their catalytic activities. The calculated results show that the charge transfer from the twinning boundary to the single crystal regions occurs due to its irregular atomic arrangement, and the accumulated electrons at the single crystal regions can significantly increase their surface activities.