Table 3 Adsorption Energies (Eads) for the studied complexes at PBE-PBE/6-311G* and B3LYP-D3 (BJ)/6-311G* levels of theory.

From: Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes

System

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Eads (PBE-PBE)

Eads (B3LYP-D3(BJ))

DEV% a

ADA/BNNT(5,5)

T1

− 14.07

− 18.40

23

T2

− 6.75

− 18.70

64

T3

− 7.09

− 10.13

30

T4

− 15.71

− 19.60

20

ADA/BNNT(6,6)

 

− 8.00

− 11.75

47

ADA/BNNT(7,7)

 

− 6.47

− 10.44

61

ADA/BNNT(Al)

 

− 12.33

− 8.38

47

ADA/BNNT(Ga)

 

− 51.69

− 59.49

13

ADA/BNNT(P)

 

− 7.10

− 4.53

57

ADA/BNNT(As)

 

− 15.5

− 20.61

27

  1. aDEV% = \(DEV\% = 100|E_{ads} \left( {PBE - PBE} \right) - E_{ads} \left( {B3LYP - D3\left( {BJ} \right)} \right)/E_{ads} \left( {PBE - PBE} \right)|\), and AAD% = DEV% /n, where n = 8 is the number of considered complexes.
  2. Eads are in kcal/mol.
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