Figure 6.

Fully relaxed structures and optimized ZT values of CNTs. Top view of the fully relaxed structures for (a) Si-doped (10,0) tube with nominal formula of C₁₁₉Si and (b) the (10,0) tube chemisorbed with hydrogen atoms having nominal formula of C₄₀H₂. (c) Plots of the optimized ZT value as a function of temperature for theC₁₁₉Si and C₄₀H₂ products, and the results for the pristine (10,0) tube is also shown for comparison.