Publications (53)60.53 Total impact
 [Show abstract] [Hide abstract]
ABSTRACT: In this paper, we report the design of models for interstellar molecules HCnN (n = 1–17) by means of the B3LYP density functional method. We performed geometry optimization and calculation on vibrational frequency. We find that the groundstate (GS) isomers of HCnN (n = 1–17) are with the N atom located at one end and the H atom at the other end of a Cn chain; they are all linear except for HC2N which is bent. When n is odd, the Cn chain is polyacetylenelike whereas when n is even, the Cn chain displays a structure that is cumuleniclike in the middle of the Cn chain. It is found that the GS isomers of oddn HCnN (n = 1–17) are more stable than those of evenn ones. The finding is in accord with the relative intensities of HCnN recorded in laboratory investigations, and in consistent with the results of objects observed in interstellar media. We provide explanations for such a trend of even/odd alternation based on concepts of the highest vibrational frequency, bonding character, electronic configuration, incremental binding energy, nucleusindependent chemical shift, and dissociation channels.  [Show abstract] [Hide abstract]
ABSTRACT: In this paper, we report the design of numerous CnF3− (n = 1–9) models. By means of B3LYP density functional method, we carried out geometry optimization and calculation on the vibrational frequency. After comparison of structure stability, we found that the structures of groundstate (GS) isomers of oddn CnF3− (i.e., n = 3, 5, 7 and 9) are with the three fluorine atoms located at one end of the linear Cn chain. The GS isomers of C2F3−, C4F3−, and C8F3− are with two fluorine atoms bonded to an end carbon of the Cn chain, and one fluorine atom bonded to the adjacent carbon atom. In other words, the two carbon atoms involved in bonding to the fluorine atoms are sp2 hybridized and the Cn chain is not linear. In the case of C6F3−, the GS isomer is planar cyclic in structure, with each of the three carbon atoms at one side of the hexagonal C6 ring bonded to a fluorine atom. The Cn chain of GS CnF3− (n = 3–9; C6F3− being the exception) isomers are polyacetylenelike. It is found that the oddn GS CnF3− (n = 1–9) are more stable than the adjacent evenn ones. The finding is in accord with the relative intensities of CnF3−observed in mass spectrometric studies. We provide explanations for such trend of even/odd alternation based on concepts of the geometrical structure, bonding character, atomic charges, vertical electron detachment energy, and incremental binding energy.  [Show abstract] [Hide abstract]
ABSTRACT: In this paper, we report the design of numerous models of CsC(n)() (n = 110). By means of B3LYP density functional method, we carried out geometry optimization and calculation on the vibrational frequency. We found that the CsC(n)() (n = 410) clusters with Cs lightly embraced by C(n) are groundstate isomers. The structures are composed of C(n)(2) and Cs(+) with the former being electronically stabilized by the latter. When n is even, the C(n) (n = 410) chain is polyacetylenelike. The CsC(n)() (n = 110) with even n are found to be more stable than those with odd n, and the result is in accord with the relative intensities of CsC(n)() (n = 110) observed in mass spectrometric studies. In this paper, we provide explanations for such trend of even/odd alternation based on concepts of the highest vibrational frequency, incremental binding energy, electron affinity, and dissociation channels. 
Article: Density functional study of the structural and electronic properties of TiP10 +/0/ clusters
[Show abstract] [Hide abstract]
ABSTRACT: The geometric structures, stabilities of various isomers in TiP10 anion, neutral and cation were studied via density functional theory(DFTB3LYP) method. At the levels of calculations employed, a sandwich structure is found to be the global minimum for neutral TiP10 cluster. The most stable TiP10+ and TiP10 clusters have sandwich structures similar to the neutral global minimum. Frontier molecular orbital(FMO) investigation suggests that the most important metalligand bond in sandwich structure is indeed a δ bond. The calculated vertical and adiabatic ionization potentials from the neutral global minimum(n1) are 7.84 eV and 7.68 eV, respectively. The adiabatic and vertical electron affinity of the global minimum anion is predicted to be 3.35 eV and 3.18 eV.  [Show abstract] [Hide abstract]
ABSTRACT: The reaction mechanisms of group V transition metal oxide captions (M2 O5)m=1,2+ (M = V, Nb, Ta) with ethylene were studied by density functional theory with BP86 method. For the reaction (M2O5)m+ + C2H4 → (M2 O5)m1M2O4+ + C2H4O, the bond VO was broken after the transition state and the oxygen transfer happened. It has both cis and trans transition structures for the reaction of V2O5+ and C2H4, the path with the trans transition structure was energetically favorable. The calculation results show that when it reacted with C2H4, the (V2O5)m+ was highly exothermic, but the (M2O5)m+ (M = Nb, Ta) were slightly or even not exothermic. This is well in line with the experimental results. The different reactivity of the group V transition metal oxide cluster ions is attributed to the different bond strength of the metaloxygen bonds. 
Article: Parity alternation of linear groundstate hydrogenated cationic carbon clusters HCnSi+ (n=110)
[Show abstract] [Hide abstract]
ABSTRACT: Making use of molecular graphics software, we have designed numerous models of HCn+ (n = 1–10) cationic clusters, and performed geometry optimization and vibrational frequency calculation by means of the B3LYP density functional method. The linear groundstate isomers of HCn+ (n = 1–10) are found to be linear with the hydrogen atom located at one end of the carbon chain. When n is odd, the carbon chain is polyacetylenelike in configuration whereas when n is even, the carbon chain displays a polyacetylenelike structure that fades into a cumuleniclike arrangement towards the carbon end. We detected trends of odd/even alternation in electronic configuration, energy difference, ionization potential as well as in certain bond length and certain atomic charge of the linear groundstate HCn+ (n = 1–10) isomers. The results reveal that the oddn cationic clusters are more stable than the evenn ones; they match the relative yields of HCn+ clusters as revealed in mass spectrometric investigations.  [Show abstract] [Hide abstract]
ABSTRACT: 45 isomers of TinNm (n + m = 5, 6) clusters, including linear, some planar and some stero configurations, have been predicted by density functional theory method. For fiveatom clusters Ti 3N2 and T12N3, the most stable structures are trigonal bipyramid in D3h symmetry, and for Ti 4N cluster, the isomer with one nitrogen atom occupying the center of quasitetrahedron is the most stable. In the isomers of Ti4N 2 and Ti3N3, the planar networks are more stable, but for Ti2N4, the sixmembered ring configuration is the most favorable. Most linear structures can form weakstrong bonds alternately with higher energy. As regards to planar structures, the more TiN bonds are formed, the more stable they will be; for stero closed polyhedral isomers, their energies are lower.  [Show abstract] [Hide abstract]
ABSTRACT: The thirdorder nonlinear optical (NLO) properties of (ZnS)612 were investigated under the time dependent density functional theory (TDDFT) at B3LYP/Lanl2DZ + 631G* level. The static thirdorder susceptibilities Χ(3) and dynamic behavior of thirdorder polarizabilities γ in 02.5 eV were calculated by using the sum over states (SOS) method. The results show that the Χ3 of (ZnS)612 clusters are better than that of the other semiconducting clusters. (ZnS)7 and (ZnS)11, respectively, had a remarkable y value of 2.38 × 1033 and 1.26 × 1033 esu at 1.6 and 2.0 eV. The (ZnS)612 clusters can produce an obvious phenomenon of the thirdorder polarizabilities when they are excited in a large γ value area.  [Show abstract] [Hide abstract]
ABSTRACT: Making use of the software of molecular graphics, we designed many patterns of CnS2− (n = 6–18) models. We carried out geometry optimization and calculation on vibrational frequency by means of the B3LYP density functional method. The most probable groundstate isomers of CnS2− (n = 6–18) are linear with the sulfur atom located at one end of the Cn chain. When n is even, the isomer is polyacetylenelike. The CnS2− (n = 6–18) with even number of carbon atoms are more stable than those with odd number, matching the peak pattern observed in studies of mass spectrometry. The trend of odd/even alternation is also detected in certain bond length, atomic charge, electronic configuration, the highest vibrational frequency, energy difference, electron detachment energy, and incremental binding energy of the most probable groundstate isomers.  [Show abstract] [Hide abstract]
ABSTRACT: We designed numerous models of CnN5 (n = 113) using molecular graphics software. Geometry optimization and calculation of vibration frequency were carried out by means of the B3LYP density functional approach. After comparison of structure stability, we found that the groundstate structure of CN5 shows a N4CN chain configuration whereas those of CnN5 (n = 213) contain a planar pentagonal ring compose of nitrogen and carbon atoms when n <= 8, and of carbon atoms only when 9 <= n. For oddn groundstate isomers with 1< n <= 9, one carbon atom of the ring is bonded to a nitrogen atom and the other carbon atom(s) are bonded to a cyano (CN) group. When n is even and with 2 <= n <= 10, all the carbon atom(s) within the ring are bonded to a cyano group. When n= 1113, one of the carbon atoms of the ring is bonded to a straight NC2, NC3 and NC4 chain, respectively, while the other carbon atoms of the ring are each bonded to a cyano group. The NC2 and NC4 chains show cumuleniclike structures whereas the NC3 chain shows polyacetylenelike structure. According to total energies, the CnN5 with even n are more stable than those with odd n, matching the peak patterns observed in the mass spectra of CnN5. The trend of such odd/even alternation can be explained based on concepts of bonding characters, energy differences, electron affinities, and incremental binding energies.  [Show abstract] [Hide abstract]
ABSTRACT: The groundstate structures of neutral, cationic, and anionic phosphorus clusters P(n), P(n)(+), and P(n)() (n = 315) have been calculated using the B3LYP/6311+G* density functional method. The P(n)(+) and P(n)() (n = 315) clusters with odd n were found to be more stable than those with even n, and we provide a satisfactory explanation for such trends based on concepts of energy difference, ionization potential, electron affinity, and incremental binding energy. The result of odd/even alternations is in good accord with the relative intensities of cationic and anionic phosphorus clusters observed in mass spectrometric studies. 
Article: Parity alternation in the linear groundstate berylliumdoped carbon clusters BeCn− (n=1–8)
[Show abstract] [Hide abstract]
ABSTRACT: Making use of molecular graphics software, we designed numerous models of BeCn− (n = 1–8). Geometry optimization and calculation on vibration frequency were carried out by the B3LYP density functional method. After comparison of structure stability, we found that the groundstate isomers of BeCn− (n = 1–8) are linear with the beryllium atom located at one end of the Cn chain, except that the linear BeC5− isomer is slightly higher in energy than the planar cyclic BeC5− isomer. When n is even, the Cn chain of BeCn− (n = 1–8) is polyacetylenelike whereas when at odd n, the carbon chain is cumulenelike. The BeCn− (n = 1–8) with even n are found to be more stable than those with odd n, and the result is in good accord with the relative intensities of BeCn− (n = 1–8) observed in mass spectrometric studies. In this paper, we provide satisfactory explanation for such trend of even/odd alternation based on concepts of bonding nature, electronic configuration, electron affinity, incremental binding energy, and dissociation channels. 
Article: A Density Functional Study on BerylliumDoped Carbon Dianion Clusters C n Be 2 ( n = 4−14)
[Show abstract] [Hide abstract]
ABSTRACT: Making use of the software of molecular graphics, we designed numerous models of C(n)()Be(2) (n = 414). We carried out geometry optimization and calculation on vibration frequency by means of the B3LYP density functional method. After comparison of structure stability, we found that the groundstate isomers of C(n)()Be(2) (n = 414) are linear with the beryllium atom located inside the C(n)() chain. When a side carbon chain is with an even number of carbon atoms, it is polyacetylenelike, whereas when a side chain is with an odd number of carbon atoms, it is cumulenelike. The C(n)Be(2) (n = 414) clusters with an even number of carbon atoms are more stable than that with an odd number of carbon atoms, matching the peak pattern observed in accelerator mass spectrometry (AMS) and Coulomb Explosion Imaging (CEI) investigations of C(n)()Be(2) (n = 414). The trend of such odd/even alternation is explained based on concepts of bonding characteristics, electronic configuration, electron detachment, and incremental binding energy.  [Show abstract] [Hide abstract]
ABSTRACT: Equilibrium geometries and electronic properties of transition metal clusters (Mn5, Mn6) have been investigated by means of the relativistic density functional approach. Present results show that these clusters exhibit rich structural varieties on the potential energy surfaces, while the spin polarization at each site and the corresponding magnetic moments are highly sensitive to structures. For Mn5 cluster, the most stable structure is trigonal bipyramid with spin magnetism of 3 μB, and Mn6 cluster has the most stable structure of ferromagnetic octahedron with spin magnetic moment of 16 μB. The more stable isomers of Mn5 and Mn6 correspond to different orientations of the atomic spins resulting from the interatomic exchange coupling.  [Show abstract] [Hide abstract]
ABSTRACT: The mixed transitionmetal clusters NbmRhn(m, n≤2) have been calculated using density functional theory and the structures, stabilities and bond formation discussed. The results show that the bond NbNb is stronger than that of NbRh, and the weakest bond is RhRh. The straight line and fold line structures of Nb2Rh2 have the weakstrong alternately bonds and all the structures are stable under low spin multiplicity.  [Show abstract] [Hide abstract]
ABSTRACT: The cluster TixNy, (x≤3, y≤2) has been calculated by density functional theory (B3LYP) with effective core potential basis set. The results show that the spin multiplicity of the system was determined by Ti atoms of Ti2N. The negative charge of N was increased with its number of coordinate in Ti3N, and every Ti atom afforded about 0.3 charge to the N atom. From the analysis of Ti 2N2, the more the bonds are formed, the more stable the system is. The bond of NN was weakened with increase of the number of the bonds of TiN.  [Show abstract] [Hide abstract]
ABSTRACT: According to metal oxide cluster modeling principle, we have calculated TiO2(110) surfaces by means of density functional theory. The calculation results demonstrate that the theoretical description of solid character and electronic state explains the electronic behaviour of metal adsorbed on TiO2 surface. The surface energy gap and the electronic structures were compared with the experimental data. Our studies of model also demonstrate the efficiency of the other metal oxide surface.  [Show abstract] [Hide abstract]
ABSTRACT: We have designed numerous models of CnP3+ (n=1–8) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The groundstate structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylenelike structure for even n and cumuleniclike structure for odd n. The CnP3+ (n=1–8) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies.  [Show abstract] [Hide abstract]
ABSTRACT: We have designed numerolas models of CnP3+ (n = 18) using molecular graphics software. The geometry optimization and calculation of vibrational frequency were carried out by the B3LYP density functional method. The groundstate structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The bond length features of the straight chains suggest a polyacetylenelike structure for even n and cumuleniclike structure for odd n. The CnP3+ (n = 18) with even number of carbon atoms are more stable than those with odd number. The odd/even alternation trend can be explained according to the variation of bonding characters, ionization potentials, and incremental binding energies. (c) 2005 Elsevier B.V. All rights reserved.  [Show abstract] [Hide abstract]
ABSTRACT: Density functional method (DFT) has been combined with global minimum techniques into hybrid schemes: The equilibrium geometries and electronic properties of little cluster Nbn (n=26) clusters were determined via DFT computations. The potential function was constructed with parameters fitted to calculated results, and a global minimum "basinhopping" algorithm was used to obtain minimumenergy structures of Nb clusters for n=720. The results are in good agreement with experiments and other calculations.
Publication Stats
253  Citations  
60.53  Total Impact Points  
Top Journals
Institutions

19912009

Xiamen University
 Department of Chemistry
Amoy, Fujian, China
