Table 1

Comparison of calculated and experimental relevant parameters
Bonds in pentacene
C1-C2 C2-C3 C3-C4 C4-C5 C5-C6 C6-C7 C4-C21 C6-C19 C-H
Ab initio 1.43 1.38 1.44 1.4 1.42 1.43 1.46 1.46 1.1
Exp 1.441 1.358 1.428 1.381 1.409 1.396 1.453 1.464 na
MD 1.397 1.394 1.395 1.399 1.395 1.395 1.403 1.403 1.088
Angles in pentacene
C-C-C C-C-C C-C-C C-C-C C-C-C C-C-C C-C-C C-C-C C-C-C C-C-C
Exp 121 123 124 124 123 119 119 118 118 118
MD 120.2 120.1 120.1 120.3 120.2 119.8 119.8 119.9 119.8 119.8

A representative selection of bonds and angles of pentacene is presented. A comparison of measured [24] and ab initio[25] parameters with results from the MD calculations is displayed showing a generally good agreement between the methods.

Poschlad et al.

Poschlad et al. Nanoscale Research Letters 2012 7:248   doi:10.1186/1556-276X-7-248

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