Electronic Charge Density Analysis of Li-Doped Polyacetylene: Molecular vs Periodic Descriptions and Nature of Li-to-Chain Bonding

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• 作者：Minhhuy H么 ; Alejandra M. Navarrete-L贸pez ; Claudio M. Zicovich-Wilson ; Alejandro Ram铆rez-Sol铆s
• 刊名：The Journal of Physical Chemistry B
• 出版年：2013
• 出版时间：January 17, 2013
• 年：2013
• 卷：117
• 期：2
• 页码：725-730
• 全文大小：384K
• 年卷期：v.117,no.2(January 17, 2013)
• ISSN：1520-5207

文摘

A detailed analysis of the electronic structure and charge distribution around the trigonal site of Li-doped polyacetylene is reported using finite chain and periodic descriptions of the polymer. Atoms-in-molecules (AIM) analysis is done to characterize the nature of the bond between Li and the polymer backbone through the location of the bond critical points and computation of the total charge on the atomic basins around the doping site. We find that the Li atom donates practically one electron to the 蟺-system, in accordance with the classical Su鈥揝chriffer鈥揌eeger model. However, despite that the Li atom is equidistant from the three closest C atoms in the geometric soliton, a single Li鈥揅 bond critical point is found. The AIM quantitative analysis of the electronic density reveals that the Li⁺ ion is immersed into the polymer 蟺-cloud in a way that resembles a metallic bonding interaction.