Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene

Metals on Graphene: Interactions, Growth Morphology, and Thermal Stability

“…Most of the metal adatoms favor the H-site, while Pb, Cu, Au adatoms prefer the T-site and Cr, Pd, Pt, and Ag adatoms take the B-site. The adsorption energies (E a ) and diffusion barrier (ΔE) for various metal adatom adsorbed on graphene obtained from DFT calculations of Liu et al are shown in Figure 8a,b, respectively, in comparison with other works [29,31,38,40,45,[48][49][50][51]55]. The metals in the horizontal axis are arranged in the order of group I-IV metals, 3d-transition metals, group 10 transition metals, noble metals, as well as rare earth metals.…”

“…For example, recent studies [10][11][12][13][14][31][32][33][34][35][36][37] showed that alkali adatoms adsorption on graphene release their valence electron easily and act as good agents for n-doping of graphene. In addition to alkali metal adsorptions, research interest in transition and noble metal elements [38][39][40][41][42][43][44][45][46][47][48][49]53] or clusters [50][51][52][54][55][56][57] adsorbed on graphene continues to grow rapidly and broadens the range of applications from catalysis [65][66][67][68][69][70], spintronics [9,27,28], to nanomagnetic devices [26,27,[38][39][40][41]…”

Selection of an Appropriate Basis Set for Accurate Description of Binding Energy: A First Principles Study

“…Binding energies of dimers and molecules have been intensively studied both experimentally and theoretically [52][53][54][55][56][57][58][59][60][61][62][63][64][65][66][67][68]. To mention some of these studies, Deible et So we have investigated the effect of different basis sets on binding energies and reported our results at CCSD(T) level.…”

First-principles study of the interaction of hydrogen molecular on Na-adsorbed graphene

“…The varying band gaps of these new materials and other carbon nanostructures include extensively a wide range of conductivity with all the potential applications in semiconductor (Mukherjee and Kaloni 2012;Kaloni et al 2014), conductor (Ataca et al 2008) to superconductor (Ugeda et al 2010). The easily tunable structural stability, band structure and other electronic/magnetic properties, and also photonic and vibrational properties of graphene have been achieved through a number of techniques like: via vacancies Ugeda et al 2010;Singh et al 2013;Kaloni et al 2012), atomic/molecular doping (Medeiros et al 2010;Johll et al 2009;Thapa et al 2011;Chan et al 2008;Karki and Adhikari 2014;Saha et al 2009;Wu and Yang 2012), functionalization (Wood et al 2012;Ulman et al 2014), irradiation (Esquinazi et al 2003) and external fields (Park and Louie 2010). The modified compounds carry potential applications over many dimensions like in electronics (Geim 2009;Novoselov et al 2005Novoselov et al , 2007, spintronics (Palacios et al 2008;Ding et al 2011), chemical sensors (Saha et al 2009), and energy storage (Pumera 2011).…”

“…Graphene, its derivatives and other similar two-dimensional compounds have become frontier area of research activities, and also the materials of commercial interest in recent days (Medeiros et al 2010;Johll et al 2009;Thapa et al 2011;Chan et al 2008;Karki and Adhikari 2014;Ci et al 2010;Kaloni et al 2011;Park and Louie 2010;Esquinazi et al 2003;Mukherjee and Kaloni 2012;Ugeda et al 2010;Singh et al 2013;Kaloni et al 2014;Saha et al 2009;Kaloni et al 2012;Wu and Yang 2012;Dai et al 2009;Choi and Jhi 2009). Graphene, hexagonal boron nitride (h-BN) and their doped structures have been studied by a number of research groups to see their potential applications in advanced electronics and optics (Ci et al 2010;Mukherjee and Kaloni 2012;Singh et al 2013).…”