Quantum Influences in the Diffusive Motion of Pyrrole on Cu(111)
Quantum Influences in the Diffusive Motion of Pyrrole on Cu(111)
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吡咯在 Cu(111) 上扩散运动的量子影响
DOI：
10.1002/ange.201208868
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发表时间：
2013
影响因子：
--
通讯作者：
Lechner B
中科院分区：
文献类型：
--
作者：
Lechner B
吡咯在Cu（111）上的通道中扩散，在相邻的桥位之间跳跃，越过中空位上方的势垒。强的横向相互作用改变了氦-3自旋回波测量中的线形，从预测的双指数衰减到明显的单指数衰减。分子动力学模拟再现吡咯的质心运动，并揭示了2.00.4的摩擦系数。密度泛函理论计算表明，实验确定的激活势垒534毫电子伏的一个很大的贡献来自内部振动模式的量子特性。
Pyrrole diffuses in channels on Cu(111), hopping between adjacent bridge sites over a barrier above hollow sites. Strong lateral interactions alter the lineshapes in helium-3 spin-echo measurements from a predicted double exponential toward an apparent single exponential decay. Molecular dynamics simulations reproduce the centre-of-mass motion of pyrrole and reveal a friction coefficient of 2.00.4. Density functional theory calculations reveal that a large contribution to the experimentally determined activation barrier of 534 meV arises from the quantum character of internal vibrational modes.