Search results for: Pei-Lin Cao

Items from 1 to 20 out of 23 results

article

Geometrical and electronic properties of GanN2 (n=1–18) clusters: A density-functional investigation

Bin Song, Pei-Lin Cao

Physics Letters A > 2007 > 366 > 4-5 > 324-331

The geometrical and electronic properties of Ga _n N ₂ (n=1–18) clusters have been investigated using the density functional theory within the generalized gradient approximation. The lowest-energy structures of these clusters have been obtained, and the trends in the geometries are discussed. The results show that the two N atoms prefer a peripheral position with a bulklike coordination...

article

Study of structure characteristics of the Ga8As8 cluster

Wei Zhao, Pei-lin Cao, Wenhui Duan

Physics Letters A > 2006 > 349 > 1-4 > 224-229

We have investigated the structures and energies of Ga ₈ As ₈ clusters using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) calculations. 10 stable structures were obtained for Ga ₈ As ₈ clusters including the ring structure considered by Sun et al. [Chem. Phys. Lett. 381 (2003) 397]. More importantly, we got a new ground state structure, the...

article

Theoretical study on structures of small nonstoichiometric AlN clusters

Li Ling, Bin Song, Pei-Lin Cao

Journal of Molecular Structure: THEOCHEM > 2005 > 728 > 1-3 > 215-223

Using the full-potential linear-muffin-tin-orbital molecular-dynamics method, we have performed calculations on the structures of nonstoichoimetric Al _x N _y (x+y=6–9) clusters. The lowest energy structures of these clusters are obtained. The stabilities and bond trends are discussed. For N-rich cluster, the structure is dominated by N–N bonds. For Al-rich cluster, it appears that,...

article

Stable structures for Al20 clusters

Chang-hong Yao, Bin Song, Pei-lin Cao

Physics Letters A > 2005 > 341 > 1-4 > 177-183

The low-lying energy structures of Al ₂₀ cluster are obtained by full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method. A set of new low-lying energy structures including a new lowest energy structure, were found in our calculation. The waist-capped double icosahedral structure, which was considered as the global minimum previously, is merely one of the low-lying...

article

Theoretical study of the adsorption of Sin (n=5–7) clusters on Si(100)–2×1 surface

Bao-Xing Li, Pei-Lin Cao

Physics Letters A > 2004 > 330 > 3-4 > 299-306

Using improved full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have investigated the adsorption of free Sin clusters (n=5–7) on Si(100)–2×1 surface. After adsorbed, the geometric configurations of the Sin clusters still remain although their structures have distorted significantly. Our calculations show that the cave site on the Si(100)–2×1 surface is the most favorable...

article

Geometric and electronic structures of small GaN clusters

Bin Song, Pei-Lin Cao

Physics Letters A > 2004 > 328 > 4-5 > 364-374

The geometric and electronic structures of Ga _x N _y (x+y=<8) clusters have been calculated using a full-potential linear-muffin-tin-orbital method, combined with molecular dynamics and simulated annealing techniques. It is found that the structures, binding energies and HOMO-LUMO gaps of these clusters strongly depend on their size and composition. The lowest energy structures of...

article

Silicon nanorings and nanotubes: a full-potential linear-muffin-tin-orbital molecular-dynamics method study

Bao-xing Li, Pei-lin Cao

Journal of Molecular Structure: THEOCHEM > 2004 > 679 > 1-2 > 127-130

Using full-potential linear-muffin-tin-orbital molecular-dynamics method, we have studied the geometric and electronic structures of short possible silicon nanotube consisting of silicon rings. All atoms in the ring structures have fourfold coordination. The stacked tubes are stable.

article

Ground state structures of Si _n (n=11-25) clusters

Bao-Xing Li, Pei-Lin Cao, Shi-Chang Zhan

Physics Letters A > 2003 > 316 > 3-4 > 252-260

Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method based on single-parent evolution algorithm, we have investigated the geometric and electronic structures of neutral medium-sized Si _n (n=11-25) clusters. Some new isomers, which were not reported before, have been found. Some of them are essentially as stable as the corresponding ground state structures reported...

article

Stable structures of Ge ₂ ₀ clusters: a full-potential linear-muffin-tin-orbital molecular-dynamics study

Bao-Xing Li, Pei-Lin Cao, Fang-Shu Liang

Physica B: Physics of Condensed Matter > 2003 > 337 > 1-4 > 69-78

Full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) calculations have been performed to investigate the structures and energies of Ge ₂ ₀ cluster. It is found that its ground-state structure is a new stacked structure, with D ₂ _d symmetry and 72.71eV binding energy. The stacked subunit is just the ground-state structure of Ge ₁ ₀ cluster. The...

article

Theoretical study of the structure of a Ga ₆ N ₆ cluster

Bin Song, Pei-lin Cao, Bao-xing Li

Physics Letters A > 2003 > 315 > 3-4 > 308-312

The structures and energies of a Ga ₆ N ₆ cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics and simulated annealing techniques. We obtained 19 structures for a Ga ₆ N ₆ cluster. The most stable structure we obtained is a C _s three-dimensional structure with a N ₂ and N ...

article

Electronic and geometric structures of Ge _n ^- and Ge _n ⁺ (n=5-10) clusters in comparison with corresponding Si _n ions

Bao-Xing Li, Pei-Lin Cao, Bin Song, Zhe-Zhen Ye

Physics Letters A > 2003 > 307 > 5-6 > 318-325

Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have studied the geometric and electronic structures of ionic Ge ₅ _- ₁ ₀ clusters. Our calculations show that the ground state structures of some Ge cluster ions are different from those of their corresponding neutral Ge clusters. Furthermore, the positive Ge ions have more severe structural...

article

Stability of neutral and charged Si50 cage and stacked structure and in comparison with Si60 structures

Bao-xing Li, Pei-lin Cao, Bin Song, Zhe-zhen Ye

Journal of Molecular Structure: THEOCHEM > 2003 > 620 > 2-3 > 189-196

We have performed calculations on the fullerene cage and stacked structures of neutral and ionic Si ₅₀ cluster by full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method. It is found that the neutral and charged fullerene cages relax into distorted structures resembling puckered balls. Their electronic structures are remarkably similar besides their geometrical structures...

article

Theoretical study of structures of Ga ₅ N ₅ cluster

Bin Song, Pei-lin Cao

Physics Letters A > 2002 > 306 > 1 > 57-61

The structures and energies of a Ga ₅ N ₅ cluster have been calculated using a full-potential linear-muffin-tin-orbital (FP-LMTO) method, combined with molecular dynamics technique. Twenty-four structures for a Ga ₅ N ₅ cluster have been obtained. The most stable structure is a C ₁ planar structure with a N ₃ subunit. The Ga ₅ N ₅ clusters...

article

Theoretical study of structures of Ga ₃ N ₃ cluster

Bin Song, Pei-lin Cao

Physics Letters A > 2002 > 300 > 4-5 > 485-490

Full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO MD) calculations have been performed to investigate the structures and energies of Ga ₃ N ₃ cluster. Fifteen structures for a Ga ₃ N ₃ cluster have been obtained. The isomers with N ₂ subunit are unstable against dissociation into Ga ₃ N and N ₂ , however, the isomers with N...

article

Structures of P ₂ ₀ cluster using FP-LMTO MD method

Bin Song, Pei-lin Cao

Physics Letters A > 2001 > 291 > 4-5 > 343-348

Full-potential linear-muffin-tin-orbital molecular-dynamics calculations have been performed to investigate the structures and energies of P ₂ ₀ cluster. Thirteen stable structures for a P ₂ ₀ cluster are obtained. Among the stable structures we obtained, the most stable structure is constructed by stacking P ₁ ₀ subunits. Its symmetry is C ₁ . Another structure...

article

Distorted cage structures of Si ₃ ₆ cluster

Bao-xing Li, Pei-lin Cao, Xu-yan Zhou

Physics Letters A > 2001 > 288 > 1 > 41-44

Using full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have performed calculations on the fullerene cage structures and the binding energies of Si ₃ ₆ cluster. It is found that their atomic arrangement tends towards tetrahedral geometry. The distorted structures are very stable. In addition, we have also investigated a stacked structure by tricapped trigonal...

article

Study of the stable structures of Ga ₆ As ₆ cluster using FP-LMTO MD method

Wei Zhao, Pei-lin Cao

Physics Letters A > 2001 > 288 > 1 > 53-57

We have investigated the structures and energies of a Ga ₆ As ₆ cluster using full-potential linear-muffin-tin-orbital molecular-dynamics calculations. 9<space>stable structures were obtained for a Ga ₆ As ₆ cluster, including the structure, a<space>cube with two capped Ga-As pairs considered by Yi (Chem. Phys. Lett. 325 (2000) 269), who used the Car-Parrinello...

article

Water adsorption on Si ₂ ₀ cluster: a full-potential linear-muffin-tin-orbital molecular-dynamics study

Bao-xing Li, Pei-Lin Cao

Physics Letters A > 2000 > 275 > 4 > 274-280

Water molecule adsorption on the ground-state structure of Si ₂ ₀ cluster has been studied using the Full-Potential Linear-Muffin-Tin-Orbital method. The calculations show that the water molecule can be adsorbed on 12 sites of the cluster surface. Their adsorption energies are situated between 0.26-0.36 eV. The results suggest that the cluster is relatively unreactive with water. After...

article

A full-potential linear-muffin-tin-orbital molecular-dynamics study of the fourteen stable structures for cluster Si ₉

Bao-xing Li, Min Qiu, Pei-lin Cao

Physics Letters A > 1999 > 256 > 5-6 > 386-390

Using the full-potential linear-muffin-tin-orbital molecular-dynamics (FP-LMTO-MD) method, we have performed calculations on the structures and energies of the small silicon cluster Si ₉ . Fourteen stable structures for the Si ₉ cluster have been obtained, including all the five structures ever reported before. The bicapped pentagonal bipygramid, which has not been reported yet, is...

article

Ab initio molecular dynamics study of sulfur adsorption on Si(100)2x1

Yu-Jun Zhao, Ming Jiang, Guanming Lai, Pei-Lin Cao

Physics Letters A > 1999 > 255 > 4-6 > 361-366

The adsorption of sulfur on the Si(100)2x1 surface at the coverage of 0.25, 0.50, and 1.0ML is studied by the ab initio molecular dynamics method. It is found that the S adsorbed Si(100) surface structure is sensitive to the coverage of S atoms. At 0.25ML, the cave site is suggested to be the preferable site for the S atom. At 0.50ML, it is found that S atoms prefer to near the top sites, with a very...

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Search results for: Pei-Lin Cao

Geometrical and electronic properties of GanN2 (n=1–18) clusters: A density-functional investigation

Study of structure characteristics of the Ga8As8 cluster

Theoretical study on structures of small nonstoichiometric AlN clusters

Stable structures for Al20 clusters

Theoretical study of the adsorption of Sin (n=5–7) clusters on Si(100)–2×1 surface

Geometric and electronic structures of small GaN clusters

Silicon nanorings and nanotubes: a full-potential linear-muffin-tin-orbital molecular-dynamics method study

Ground state structures of Si _n (n=11-25) clusters

Stable structures of Ge ₂ ₀ clusters: a full-potential linear-muffin-tin-orbital molecular-dynamics study

Theoretical study of the structure of a Ga ₆ N ₆ cluster

Electronic and geometric structures of Ge _n ^- and Ge _n ⁺ (n=5-10) clusters in comparison with corresponding Si _n ions

Stability of neutral and charged Si50 cage and stacked structure and in comparison with Si60 structures

Theoretical study of structures of Ga ₅ N ₅ cluster

Theoretical study of structures of Ga ₃ N ₃ cluster

Structures of P ₂ ₀ cluster using FP-LMTO MD method

Distorted cage structures of Si ₃ ₆ cluster

Study of the stable structures of Ga ₆ As ₆ cluster using FP-LMTO MD method

Water adsorption on Si ₂ ₀ cluster: a full-potential linear-muffin-tin-orbital molecular-dynamics study

A full-potential linear-muffin-tin-orbital molecular-dynamics study of the fourteen stable structures for cluster Si ₉

Ab initio molecular dynamics study of sulfur adsorption on Si(100)2x1

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