System
E
ad
(eV)
d
(Å)
Q
(
e
)
Cytosine@hollow SWNT(6,6)
-0.16
2.99
0.06
Cytosine@bridge SWNT(6,6)
-0.26
3.08
0.09
Cytosine@stack SWNT(6,6)
-0.38
2.91
0.04
Cytosine@Li SWNT(6,6)
-0.56
3.23
-0.42
Cytosine@Co SWNT(6,6)
-2.20
3.09
-0.61
Table 1:
Adsorption energy (E
ad
), equilibrium SWNT-molecule distance (d) (defined as the shortest atom-to-atom distance), and Mulliken charge (Q) of Cytosine adsorbed on SWNT (6, 6).
