@inproceedings {476,
	title = {Band structure contribution of adsorbed H$_{2}$ on graphene calculated from molecular orbital projections},
	booktitle = {Proceedings of the 36th Samahang Pisika ng Pilipinas Physics Conference},
	year = {2018},
	month = {6{\textendash}9 June 2018},
	pages = {SPP-2018-PA-19},
	address = {Puerto Princesa City, Philippines},
	abstract = {<p>Density functional theory allows for the first-principles calculation of projected wavefunctions onto orthogonalized atomic wavefunctions. Such calculations can be applied to study the bonding of a molecule onto an adsorbing surface. In particular, these projections allow one to identify the contributions of the adsorbed molecule to the band structure of the whole system. In this paper, we consider a system composed of an H<sub>2</sub> molecule adsorbed onto the hollow (H) site in a graphene 3x3 supercell. The adsorbed H<sub>2</sub> molecule gives rise to two bands roughly 6 eV on either side of the Fermi energy. These bands may be attributed to the hybridization of the H<sub>2</sub> bonding and anti-bonding molecular\&nbsp;<span style="color: $\#$545454; font-family: arial, sans-serif; font-size: small;">σ</span>\&nbsp;orbitals and the graphene bands.</p>},
	url = {https://paperview.spp-online.org/proceedings/article/view/SPP-2018-PA-19},
	author = {Mario Antonio T. Ongkiko and Francis N. C. Paraan}
}
