Van der Waals density functional study of the energetics of alkali metal intercalation in graphite
作者： Zhaohui Wang , Sverre M Selbach , Tor Grande , None
DOI: 10.1039/C3RA47187J
关键词:
摘要: We report on the energetics of intercalation of lithium, sodium and potassium in graphite by density functional theory using recently developed van der Waals (vdW) density functionals. …
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Daniel R. Stull, JANAF thermochemical tables 堀越研究所. ,(1966)
Ze Liu, Jefferson Zhe Liu, Yao Cheng, Zhihong Li, Li Wang, Quanshui Zheng, Interlayer binding energy of graphite: A mesoscopic determination from deformation Physical Review B. ,vol. 85, pp. 205418- ,(2012) , 10.1103/PHYSREVB.85.205418
James Sangster, C-Na (Carbon-Sodium) System Journal of Phase Equilibria and Diffusion. ,vol. 28, pp. 571- 579 ,(2007) , 10.1007/S11669-007-9194-7
C. Dauwe, Mbungu-Tsumbu, Orthopositronium study of positron-irradiation-induced surface defects in alumina powder Physical Review B. ,vol. 45, pp. 9- 19 ,(1992) , 10.1103/PHYSREVB.45.9
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
B I Dunlap, J C Boettger, Local-density-functional study of the fullerenes, graphene and graphite Journal of Physics B. ,vol. 29, pp. 4907- 4913 ,(1996) , 10.1088/0953-4075/29/21/004
Yuchen Ma, Simulation of interstitial diffusion in graphite Physical Review B. ,vol. 76, pp. 075419- ,(2007) , 10.1103/PHYSREVB.76.075419
D. C. Langreth, M. Dion, H. Rydberg, E. Schröder, P. Hyldgaard, B. I. Lundqvist, Van der Waals Density Functional Theory with Applications International Journal of Quantum Chemistry. ,vol. 101, pp. 599- 610 ,(2005) , 10.1002/QUA.20315
Kazuaki Toyoura, Yukinori Koyama, Akihide Kuwabara, Fumiyasu Oba, Isao Tanaka, First-principles approach to chemical diffusion of lithium atoms in a graphite intercalation compound Physical Review B. ,vol. 78, pp. 214303- ,(2008) , 10.1103/PHYSREVB.78.214303
Kristin Persson, Yoyo Hinuma, Ying Shirley Meng, Anton Van der Ven, Gerbrand Ceder, None, Thermodynamic and kinetic properties of the Li-graphite system from first-principles calculations Physical Review B. ,vol. 82, pp. 125416- ,(2010) , 10.1103/PHYSREVB.82.125416