Adsorption of Lithium on Finite Graphitic Clusters

被引:44
作者
Martinez, J. I. [1 ]
Cabria, I. [2 ]
Lopez, M. J. [2 ]
Alonso, J. A. [2 ]
机构
[1] Tech Univ Denmark, Dept Phys, Ctr Atom Scale Mat Design, DK-2800 Lyngby, Denmark
[2] Univ Valladolid, Dept Fis Teor Atom & Opt, ES-474011 Valladolid, Spain
关键词
CARBON NANOTUBES; HYDROGEN STORAGE; LI; 1ST-PRINCIPLES; H-2;
D O I
10.1021/jp8063195
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 apparent discrepancies between density functional (DFT) and Moller-Plesset (MP2) calculations for the interaction of lithium with graphene recently pointed out by Ferre-Vilaplana (J. Phys. Chem. C 2008, 112, 3998) are discussed. In his calculations, this author used a finite coronene cluster, C24H12, to simulate graphene. We show here that the DFT binding energies of Li to C24H12 are very weak, similar to those calculated by MP2. The weak binding energy is due to the large HOMO-LUMO gap of the coronene, which makes this cluster rather inert. So, the main reason for the earlier discrepancy is that the C24H12 cluster that Ferre-Vilaplana used to represent graphene is too small to properly account for the electronic structure of graphene. In contrast, graphene has zero gap, which allows for a strong interaction with partial ionic character between Li and graphene, as obtained previously in DFT calculations.
引用
收藏
页码:939 / 941
页数:3
相关论文
共 35 条
[31]   EFFICIENT PSEUDOPOTENTIALS FOR PLANE-WAVE CALCULATIONS [J].
TROULLIER, N ;
MARTINS, JL .
PHYSICAL REVIEW B, 1991, 43 (03) :1993-2006
[32]   Lithium adsorption on graphite from density functional theory calculations [J].
Valencia, Felipe ;
Romero, Aldo H. ;
Ancilotto, Francesco ;
Silvestrelli, Pier Luigi .
JOURNAL OF PHYSICAL CHEMISTRY B, 2006, 110 (30) :14832-14841
[33]   Hydrogen storage by alkali-doped carbon nanotubes-revisited [J].
Yang, RT .
CARBON, 2000, 38 (04) :623-626
[34]   Comparative study of Li, Na, and K adsorptions on graphite by using ab initio method [J].
Zhu, ZH ;
Lu, GQ .
LANGMUIR, 2004, 20 (24) :10751-10755
[35]   Comparative study of hydrogen storage in Li- and K-doped carbon materials - theoretically revisited [J].
Zhu, ZH ;
Lu, GQ ;
Smith, SC .
CARBON, 2004, 42 (12-13) :2509-2514