DFT study on size-dependent geometries, stabilities, and electronic properties of AunM2 (M = Si, P; n = 1–8) clusters

Li, Y.; Cao, Yanzhao; Shi, Shunping; Kuang, Xiangjun

doi:10.1140/epjd/e2011-20468-5

Cited by 17 publications

(9 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Isomer 5, as well as Isomers 2-4, with a greater energy difference than Isomer 1, shows a low probability of being the global minimum. The global minimum of the anion (Au 2 P À 2 ) differs somewhat from the neutral configuration (Au 2 P 2 ) reported by Li et al [57], which is expected because of the interaction of an additional electron in the structures [40,57,83,84]. Au 3 P À 2 : The first five low-lying isomers of which possess a P-P bond are presented in Fig.…”

Section: Low-lying Structuresmentioning

confidence: 66%

“…A number of experimental [49][50][51][52][53][54][55] and theoretical [56][57][58][59][60] investigations have also been reported on the reactivities of gold clusters doped with phosphorus.…”

Section: Introductionmentioning

confidence: 99%

“…In contrast, there have been few theoretical studies on the structural and bonding properties of Au-P clusters using different calculation methods based on density functional theory (DFT) [57][58][59][60]. Theoretical studies on the electronic structures of Au 2 MP 2 (M = Pb, Tl, and Hg) have been undertaken by Wen et al [56].…”

Section: Introductionmentioning

confidence: 99%

“…Similar results have been reported by Eschen and Jeitschko [50] for the network crystal structure of Au 2 MP 2 (M = Pb, Tl, and Hg). Li et al [57] studied the geometries, stabilities, and electronic properties of neutral Au n P 2 (n = 1-8) clusters, and Zhao et al [58] reported findings for neutral Au 12 clusters doped with secondary periodic elements based on DFT. The atomic and electronic structures of Au 5 M (M = Na, Mg, Al, Si, P, and S) [60] and M@Au 6 (M = Al, Si, P, S, Cl, and Ar) [59] clusters have been investigated using DFT with a scalar relativistic effective core potential basis set.…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Probing the structures and electronic properties of dual-phosphorus-doped gold cluster anions (AunP2-, n= 1–8): A density

Huang

Liu

et al. 2015

Chemical Physics

View full text Add to dashboard Cite

a b s t r a c tThe geometries of gold clusters doped with two phosphorus atoms, Au n P À 2 (n = 1-8), were investigated using density functional theory (DFT) methods. Various two-dimensional (2D) and three-dimensional (3D) structures of the doped clusters were studied. The results indicate that the structures of dualphosphorus-doped gold clusters exhibit large differences from those of pure gold clusters with small cluster sizes. In our study, as for Au 6 P À 2 , two cis-trans isomers were found. The global minimum of Au 8 P À 2 presents a similar configuration to that of Au À 20 , a pyramid-shaped unit, and the potential novel optical and catalytic properties of this structure warrant further attention. The higher stability of Au n P À 2 clusters relative to Au À nþ2 (n = 1-8) clusters was verified based on various energy parameters, and the results indicate that the phosphorus atom can improve the stabilities of the gold clusters. We then explored the evolutionary path of Au n P À 2 (n = 1-8) clusters. We found that Au n P À 2 clusters exhibit the 2D-3D structural transition at n = 6, which is much clearer and faster than that of pure gold clusters and single-phosphorus-doped clusters. The electronic properties of Au n P À 2 (n = 1-8) were then investigated. The photoelectron spectra provide additional fundamental information on the structures and molecular orbitals shed light on the evolution of Au n P À 2 (n = 1-8). Natural bond orbital (NBO) described the charge distribution in stabilizing structures and revealed the strong relativistic effects of the gold atoms.

show abstract

Section: Low-lying Structuresmentioning

confidence: 66%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Probing the structures and electronic properties of dual-phosphorus-doped gold cluster anions (AunP2-, n= 1–8): A density

Huang

Liu

et al. 2015

Chemical Physics

View full text Add to dashboard Cite

show abstract

“…Specially, there are continuous interests in transition metal clusters and doped transition metal clusters because of their great potential applications in many fields, such as catalysis, photonic devices, modeling of compound semiconductors, and nanoelectronics [4][5][6]. The gallium semiconductor clusters have been intensively studied both experimentally and theoretically during the past years [7][8][9][10][11][12][13][14][15][16][17][18][19][20], due to their fundamental importance and potential applications in nanoelectronics, semiconductors, and photonic devices.…”

Section: Introductionmentioning

confidence: 99%

Geometries, stabilities, and electronic properties of small GanTi(0,±1) (n=1–10) clusters studied by density functional theory

Shi

Liu

Deng

et al. 2014

Computational Materials Science

View full text Add to dashboard Cite

A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters

et al. 2016

View full text Add to dashboard Cite

The equilibrium geometric structures, relative stabilities, electronic stabilities, and electronic and magnetic properties of the Au n C and Au n+1 (n=1-9) clusters are systematically investigated using density functional theory (DFT) with hyper-generalized gradient approximation (GGA). The optimized geometries show that one Au atom added to the Au n-1 C cluster is the dominant growth pattern for the Au n C clusters. In contrast to the pure gold clusters, the Au n C clusters are most stable in a quasi-planar or three-dimensional (3D) structure because the C dopant induces the local non-planarity, with exceptions of the Au 6,8 C clusters who have 2D structures. The analysis of the relative and electronic stabilities reveals that the Au 4 C and Au 6 clusters are the most stable in the series of studied clusters, respectively. In addition, a natural bond orbital (NBO)

show abstract

DFT study on size-dependent geometries, stabilities, and electronic properties of AunM2 (M = Si, P; n = 1–8) clusters

Cited by 17 publications

References 49 publications

Probing the structures and electronic properties of dual-phosphorus-doped gold cluster anions (AunP2-, n= 1–8): A density

Probing the structures and electronic properties of dual-phosphorus-doped gold cluster anions (AunP2-, n= 1–8): A density

Geometries, stabilities, and electronic properties of small GanTi(0,±1) (n=1–10) clusters studied by density functional theory

A density functional theory study on structures, stabilities, and electronic and magnetic properties of Au C (n= 1–9) clusters

Contact Info

Product

Resources

About