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Table 1 Comparison of calculated and experimental relevant parameters

From: Different interface orientations of pentacene and PTCDA induce different degrees of disorder

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
  1. 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.