Adsorbate-induced buckling switch of Si dimers in dissociated phenylamine on Si(001)
- Authors
- Lee, Jun-Ho; Cho, Jun-Hyung
- Issue Date
- Jul-2009
- Publisher
- AMER PHYSICAL SOC
- Citation
- PHYSICAL REVIEW B, v.80, no.3, pp.1 - 4
- Indexed
- SCIE
SCOPUS
- Journal Title
- PHYSICAL REVIEW B
- Volume
- 80
- Number
- 3
- Start Page
- 1
- End Page
- 4
- URI
- https://scholarworks.bwise.kr/hanyang/handle/2021.sw.hanyang/176531
- DOI
- 10.1103/PhysRevB.80.033305
- ISSN
- 1098-0121
- Abstract
- Using first-principles density-functional calculations, we investigate the adsorption structures of phenylamine, NH2(C6H5), on the Si(001) surface. We find that the N atom initially bonds to the down Si atom of the buckled dimer and subsequently, adsorbed NH2(C6H5) dissociates into NH(C6H5) and H species. Unlike the case of ammonia where the buckling of Si dimers remains unchanged through ammonia dissociation, we find that the N-H dissociation in adsorbed phenylamine gives rise to the buckling switch of the neighboring Si dimers, thereby inducing a charge polarization in neighboring dimers such that the electrophilic (down-buckled) and nucleophilic (up-buckled) sides are oriented adjacent to the Si-NH(C6H5) and Si-H moieties, respectively. This adsorbate-induced buckling switch in dissociated phenylamine is caused by a greater electronegativity of the phenyl group compared to the H atom in dissociated ammonia.
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