scholarly journals Density functional study of alkali-metal atoms and monolayers on graphite (0001)

2007 ◽  
Vol 75 (7) ◽  
Author(s):  
K. Rytkönen ◽  
J. Akola ◽  
M. Manninen
Keyword(s):  
Alkali Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Metal Atoms

Photoionization and density functional study of clusters of alkali metal atoms solvated with acetonitrile molecules, M(CH3CN) (M=Li and Na)

1999 ◽  
Vol 301 (3-4) ◽  
pp. 356-364 ◽  
Author(s):  
Keijiro Ohshimo ◽  
Hironori Tsunoyama ◽  
Yoshihiro Yamakita ◽  
Fuminori Misaizu ◽  
Koichi Ohno
Keyword(s):  
Alkali Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Metal Atoms

CO2 Adsorption on the B12N12 Nanocage Encapsulated with Alkali Metals: A Density Functional Study

NANO ◽  
2019 ◽  
Vol 14 (03) ◽  
pp. 1950034
Author(s):  
Ximin Liang ◽  
Qiyan Zhang ◽  
Qinfu Zhao ◽  
He Zhao ◽  
Yifan Feng ◽  
...  
Keyword(s):  
Alkali Metal ◽  
Density Functional ◽  
Alkali Metals ◽  
Large Change ◽  
Functional Study ◽  
Functional Theory ◽  
Metal Atoms ◽  
Adsorption Of Co ◽  
Physical And Chemical ◽  
Homo Lumo

Density functional theory (DFT) calculations have been carried out to study the capacity of the B[Formula: see text]N[Formula: see text] nanocage encapsulated with alkali metals (Li, Na, K) for the CO2 adsorption and activation. It is found that after encapsulating alkali metals, the alkali metal atoms are closer to one side of clusters instead of exactly lying at the center, and a considerable charge transfers from the inner alkali metal atoms to the B[Formula: see text]N[Formula: see text] cage. Besides, the HOMO–LUMO gap (HLG) values of Li@B[Formula: see text]N[Formula: see text], Na@B[Formula: see text]N[Formula: see text] and K@B[Formula: see text]N[Formula: see text] are decreased to about 6[Formula: see text]eV, being much smaller than that of the pristine B[Formula: see text]N[Formula: see text]. Although the geometry structure parameters and the energy differences of M06-2X are slightly different from the ones of [Formula: see text]B97X-D, some identical results of two kinds of functional can be obtained. CO2 can be adsorbed chemically and physically on majority bonds of all the clusters, except for some bonds with large change in bond length and bond indices. The encapsulation of alkali-metal atoms may enhance the physical and chemical adsorption of CO2 on the surface of the clusters, in which Na@B[Formula: see text]N[Formula: see text] and K@B[Formula: see text]N[Formula: see text] are the most powerful physical and chemical adsorbent for CO2, respectively.

Density functional study of mononitrosyls of first-row transition-metal atoms

1997 ◽  
Vol 106 (21) ◽  
pp. 8778-8787 ◽  
Author(s):  
Catherine Blanchet ◽  
Hélio A. Duarte ◽  
Dennis R. Salahub
Keyword(s):  
Transition Metal ◽  
Density Functional ◽  
Functional Study ◽  
Density Functional Study ◽  
Metal Atoms ◽  
Transition Metal Atoms
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