Calculation of the optical spectrum of the Ti8C12 and V8C12 Met-Cars

被引：12

作者：

Martínez, JI

Castro, A

Rubio, A

Poblet, JM

Alonso, JA ^{[1
]}

机构：

[1] Univ Valladolid, Dept Fis Teor, Fac Ciencias, E-47011 Valladolid, Spain

[2] Univ Basque Country, Fac Quim, Dept Fis Mat, E-20080 San Sebastian, Spain

[3] UPV, CSIC, Ctr Mixto, EHU, E-20080 San Sebastian, Spain

[4] DIPC, E-20080 San Sebastian, Spain

[5] Univ Rovira & Virgili, Dept Quim Fis & Inorgan, E-43005 Tarragona, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2004年 / 398卷 / 4-6期

关键词：

D O I：

10.1016/j.cplett.2004.09.058

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The optical absorption spectrum of the Ti8C12, and V8C12 Met-Cars is calculated using time-dependent density functional theory within a real-space, real-time scheme. Other ground-state quantities are also calculated, such as the ionization potential and the electronic affinity. The broad absorption features of the calculated absorption spectrum are related to experimental results about delayed ionization and delayed ion emission phenomena that have been observed in these structures. (C) 2004 Elsevier B.V. All rights reserved.

引用

页码：292 / 296

页数：5

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