STUDI ADSORPSI PENJATUHAN 2 DAN 4 ATOM BORON PADA PERMUKAAN GRAFENA MENGGUNAKAN METODE SEMIEMPIRIS AM1
Abstract: This work reports
the study of boron atoms adsorption on an optimum graphene (C24H12) surface by
Austin Model 1 (AM1) method of Hyperchem program using a computer with Intel
Pentium IV with 2.00 GHz processor. Boron atoms were dropped on three
positions: on top (perpendicular), bridge (between two C atoms) and hollow (hexagonal center) on the graphene
planar surface. The results showed that some of boron atoms could be adsorbed
in the form of bridge tilted and top tilted on the graphene surface and the
others were set-apart from that surface forming B2, B3, B4 acyclic compounds.
It was observed that the bonding energy (BE) of graphene surface were -4630.833
(kcal/mol) and -4646.352 – (-4973.8013) (kcal/mol), before and after boron
atoms adsorption, respectively. While the band gap energy (∆E) of graphene
surface were 7.2093 eV and from 3.0816 to 7.0768 eV at the same condition as
previously mentioned. It was revealed
that boron adsorption on graphene surface may decrease ∆E of such compound.
Therefore, boron is predicted as potentially atom to improve graphene from
electronically act as insolator to become semiconductor. The optimum position
for that can be achieved by dropping four boron atoms on top position with ∆E
= 3.0816 eV.
Penulis: Devi Armelya, Imelda,
dan Emdeniz
Kode Jurnal: jpkimiadd130233
