Structural Derivative and Electronic Property of Armchair Carbon Nanotubes from Carbon Clusters

Table 1

Bond lengths, bond angles, total energies, and vibration frequencies of the small carbon clusters.

Cluster	Point group	Bond length (Å)	Bond angle (degrees)	Total energy (hartrees)	Vibration frequencies (cm^−1)
C2		1.252		−75.462	1857.2
		1.259		−75.722	1845
		1.243		−75.379	1855.7
C4		1.489	63.7	−151.155
		1.425	61.5	−151.146
C6		1.313	101.4	−225.477
		1.313	101.4	−225.477
		1.316	90.4	−226.803
C8		1.247, 1.399	116.8	−302.691
		1.26, 1.376	112.6	−302.476

Theoretical data by B8P6/[4s3p1d] [36].Experimental data [37]. Theoretical data by B3LYP/cc-pVDZ [38]. Theoretical data by MP4/6-31G [39]. Theoretical data by HF/3-21G [40].