B_(15)~+纳米团簇的化学成键和动力学流变特性研究
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- 英文论文题名：Chemical bonding and dynamic fluxionality of B_(15)~+ cluster:A nanoscale double-axle tank tread driven by double engines
- 论文作者：王迎进 ; 尤雪瑞 ; 陈强 ; 李思殿 ; 翟华金
- 英文论文作者：Ying-Jin Wang ; Xue-Rui You ; Qiang Chen ; Si-Dian Li ; Hua-Jin Zhai ; Nanocluster Laboratory ; Institute of Molecular Science
- 年：2016
- 作者机构：山西大学分子科学研究所纳米团簇实验室;
- 论文关键词：平面硼团簇 ; 纳米坦克履带 ; 结构流变性 ; 分子动力学模拟
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第四十四分会：化学动力学
- 语种：中文
- 分类号：O641.1
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第四十四分会 ; 化学动力学
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：271k
- 原文格式：D
- 会议级别：全国
摘要
通过电子结构计算、化学成键分析和动力学模拟发现B_(15)~+团簇具有奇特结构流变特性,其B_(11)外环像柔性链条一样可以绕着B_4内核自由滑动。在-CCSD(T)理论水平下,其转动能垒仅为1.66 kcal mol1。振动频率分析显示B_(15)~+团簇具有两个与分子内转动有关的振动软模,分别为166.3和258.3 cm~(-1),可看作驱动B_(15)~+团簇分子内转动的"双引擎"。化学成键分析表明当B_(15)~+转动时,离域s和p电子在外环和内核之间像"液体"一样沿着与外环转动相反的方向流动。B_(15)~+团簇最大尺寸约为0.6 nm,是一个具有"双引擎"的纳米坦克履带。它的发现扩展了纳米分子轮、分子马达、分子坦克的概念。
A planar, elongated B_(15)~+ cationic cluster is shown to be structurally fluxional and function as a nanoscale tank tread on the bases of electronic structure calculations, bonding analyses, and molecular dynamics simulations. The outer B_(11) peripheral ring behaves like a flexible chain gliding around an inner B_4 rhombus core, almost freely at the temperature of 500 K. Two soft vibrational modes of 166.3 and 258.3 cm~(-1) are associated with the rotation, serving as "double engines" for the system. Bonding analysis suggests that the "island" electron clouds, both s and p, between the peripheral ring and inner core flow and shift continuously during the intramolecular rotation. The B_(15)~+cluster, roughly 0.6 nm in dimension, is a double-axle nanoscale tank tread equipped with two engines, which expands the concepts of molecular wheels, Wankel motors, and molecular tanks.
A planar, elongated B_(15)~+ cationic cluster is shown to be structurally fluxional and function as a nanoscale tank tread on the bases of electronic structure calculations, bonding analyses, and molecular dynamics simulations. The outer B_(11) peripheral ring behaves like a flexible chain gliding around an inner B_4 rhombus core, almost freely at the temperature of 500 K. Two soft vibrational modes of 166.3 and 258.3 cm~(-1) are associated with the rotation, serving as "double engines" for the system. Bonding analysis suggests that the "island" electron clouds, both s and p, between the peripheral ring and inner core flow and shift continuously during the intramolecular rotation. The B_(15)~+cluster, roughly 0.6 nm in dimension, is a double-axle nanoscale tank tread equipped with two engines, which expands the concepts of molecular wheels, Wankel motors, and molecular tanks.
引文
[1]Wang,Y.J.;Zhao,X.Y.;Chen,Q.;Zhai,H.J.;Li S.D.Nanoscale,2015,7:16054.