Q. E. Zhang

Xiamen University, Xiamen, Fujian, China

Are you Q. E. Zhang?

Claim your profile

Publications (20)23.62 Total impact

  • [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 ground-state (G-S) isomers of odd-n 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 G-S 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 G-S 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 G-S CnF3− (n = 3–9; C6F3− being the exception) isomers are polyacetylene-like. It is found that the odd-n G-S CnF3− (n = 1–9) are more stable than the adjacent even-n 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.
    International Journal of Mass Spectrometry. 04/2009; 282(s 1–2):56–63.
  • J.Y. Qi, M.D. Chen, W. Wu, Q.E. Zhang, C.T. Au
    [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 ground-state (G-S) 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 polyacetylene-like whereas when n is even, the Cn chain displays a structure that is cumulenic-like in the middle of the Cn chain. It is found that the G-S isomers of odd-n HCnN (n = 1–17) are more stable than those of even-n 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, nucleus-independent chemical shift, and dissociation channels.
    Chemical Physics 01/2009; · 1.96 Impact Factor
  • J Y Qi, L Dang, M D Chen, W Wu, Q E Zhang, C T Au
    [Show abstract] [Hide abstract]
    ABSTRACT: In this paper, we report the design of numerous models of CsC(n)(-) (n = 1-10). 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 = 4-10) clusters with Cs lightly embraced by C(n) are ground-state 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 = 4-10) chain is polyacetylene-like. The CsC(n)(-) (n = 1-10) 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 = 1-10) 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.
    The Journal of Physical Chemistry A 12/2008; 112(48):12456-62. · 2.77 Impact Factor
  • J. Yang, J.Y. Qi, M.D. Chen, Q.E. Zhang, C.T. Au
    [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 ground-state 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 polyacetylene-like in configuration whereas when n is even, the carbon chain displays a polyacetylene-like structure that fades into a cumulenic-like 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 ground-state HCn+ (n = 1–10) isomers. The results reveal that the odd-n cationic clusters are more stable than the even-n ones; they match the relative yields of HCn+ clusters as revealed in mass spectrometric investigations.
    International Journal of Mass Spectrometry 05/2008; 272:165-171. · 2.14 Impact Factor
  • [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 ground-state 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 polyacetylene-like. 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 ground-state isomers.
    International Journal of Mass Spectrometry 04/2007; 262:136-143. · 2.14 Impact Factor
  • M.D. Chen, J.W. Liu, Dang, Q.E. Zhang, C.T. Au
    [Show abstract] [Hide abstract]
    ABSTRACT: We designed numerous models of CnN5- (n = 1-13) 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 = 2-13) contain a planar pentagonal ring compose of nitrogen and carbon atoms when n <= 8, and of carbon atoms only when 9 <= n. For odd-n ground-state 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= 11-13, 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 cumulenic-like structures whereas the NC3- chain shows polyacetylene-like 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.
    European Journal of Mass Spectrometry 03/2007; 261(1):57-67. · 1.26 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: The ground-state structures of neutral, cationic, and anionic phosphorus clusters P(n), P(n)(+), and P(n)(-) (n = 3-15) have been calculated using the B3LYP/6-311+G* density functional method. The P(n)(+) and P(n)(-) (n = 3-15) 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.
    The Journal of Physical Chemistry A 02/2007; 111(2):216-22. · 2.77 Impact Factor
  • M D Chen, X B Li, J Yang, Q E Zhang, C T Au
    [Show abstract] [Hide abstract]
    ABSTRACT: Making use of the software of molecular graphics, we designed numerous models of C(n)()Be(2-) (n = 4-14). 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 ground-state isomers of C(n)()Be(2-) (n = 4-14) 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 polyacetylene-like, whereas when a side chain is with an odd number of carbon atoms, it is cumulene-like. The C(n)Be(2-) (n = 4-14) 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 = 4-14). The trend of such odd/even alternation is explained based on concepts of bonding characteristics, electronic configuration, electron detachment, and incremental binding energy.
    The Journal of Physical Chemistry A 05/2006; 110(13):4502-8. · 2.77 Impact Factor
  • M.D. Chen, X.B. Li, J. Yang, Q.E. Zhang, C.T. Au
    [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 ground-state 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 polyacetylene-like whereas when at odd n, the carbon chain is cumulene-like. 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.
    International Journal of Mass Spectrometry. 01/2006; 253:30-37.
  • [Show abstract] [Hide abstract]
    ABSTRACT: We have designed numerolas 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 ground-state 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 polyacetylene-like structure for even n and cumulenic-like 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. (c) 2005 Elsevier B.V. All rights reserved.
    Journal of Molecular Structure THEOCHEM 03/2005; 718(1-3):133-140. · 1.37 Impact Factor
  • [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 ground-state 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 polyacetylene-like structure for even n and cumulenic-like 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.
    Journal of Molecular Structure-theochem - J MOL STRUC-THEOCHEM. 01/2005; 718(1):133-140.
  • [Show abstract] [Hide abstract]
    ABSTRACT: Using molecular graphics software, numerous models of CnP4- (n = 1 similar to 7) have been designed. Geometry optimization and calculation on vibrational frequency were carried out by means of the B3LYP density functional method. After comparing the total energies of the isomers, it was found that the ground state structures of CP4- and C2P4- are planar ring ones. The most stable structures of CnP4- (n = 3, 5, 7) are straight carbon chains connected a P3C ring at one end and a phosphorus atom at the other. The ground state structures of CnP4- (n = 4, 6) are not planar with straight carbon chains with a P-3 ring connected at one end and a phosphorus atom at the other. Other than a number of individual isomers, the structures with carbon and phosphorus atoms connected alternately are less and unstable. Most of the stable models are with C-2, C-3 and C-4 units in the form of ring or chain connected to different phosphorus units.
    Acta Chimica Sinica -Chinese Edition. 09/2004; 62(18):1669-1677.
  • [Show abstract] [Hide abstract]
    ABSTRACT: Structures of CnAs- (n = 1−11) clusters have been determined by means of B3LYP density functional method. A comparison of structure stability shows that the lowest-lying structures are linear, with the arsenic atom located at one end of the carbon chain. Also, the linear CnAs- (n = 1−11) anions with an odd number of carbon atoms are more stable than those with an even number, in good agreement with the peak pattern of time-of-flight investigation. The trend of such odd/even alternation is explained on the basis of concepts of electronic configurations, incremental binding energies, vertical electron detachment energies, and dissociation channels.
    Journal of Physical Chemistry A - J PHYS CHEM A. 06/2004; 108(26).
  • [Show abstract] [Hide abstract]
    ABSTRACT: Using molecular graphics software, we have designed numerous models of CnP5− (n=1–7). We carried out geometry optimization and calculation on vibrational frequency by means of the B3LYP density functional method. After comparing the total energies of the isomers, we found that the ground state structures are straight carbon chains with a P4C ring connected at one end and a phosphorus atom at the other. The alternate behaviours in electron affinity, bond length, and incremental binding energy with odd and even “n” match the peak pattern observed in the laser-induced mass spectra of CnP5− (n=1–7) and the results of experimental reactions. When n is even, the electron state is 1A1, whereas it is 3A2 with odd n. The bond lengths of straight Cn chains show a polyacetylene-like structure. As for the CP bonds within the straight chains, there is an alternate pattern in length, i.e., compared to the CP bonds at even n, those at odd n show a bigger bond length.
    International Journal of Mass Spectrometry - INT J MASS SPECTROM. 01/2004; 232(2):165-170.
  • [Show abstract] [Hide abstract]
    ABSTRACT: The structures of 11 isomeric germanium Ge11 clusters have been investigated using the B3LYP-DFT method. An undocumented and energetically most stable isomer is predicted. Clusters derived from bi-capped square antiprism structure have the lowest total energies in general. Results herein give a clearer picture of constructing stable and larger Gen clusters (n>11) for the potential application in the semiconductor industry.
    Journal of Molecular Structure-theochem - J MOL STRUC-THEOCHEM. 01/2004; 674(1):83-86.
  • [Show abstract] [Hide abstract]
    ABSTRACT: Using molecular graphics software, we have designed numerous models of CnP3- (n = 2−8). We carried out geometry optimizations and calculations of vibrational frequency by means of the B3LYP density functional method. After comparing the total energies of the isomers, we found that the ground-state structures are straight carbon chains with a P2C ring connected at one end and a phosphorus atom at the other. The alternate behavior in electron affinity, bond length, and incremental binding energy with odd and even n match the peak pattern observed in the laser-induced mass spectra of CnP3-(n = 2−8). Other than a number of individual isomers, the structures with carbon and phosphorus atoms connected alternately are unstable. Most of the stable models have carbon units in the form of a ring or a chain connecting to different P, P2, and P3 units.
    Journal of Physical Chemistry A - J PHYS CHEM A. 01/2003; 107(47):10111-10117.
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: The cations of sulfur clusters exhibit intensities of significance on the mass spectra of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of cationic sulfur clusters by means of the B3LYP DFT method. According to total energies, the most stable Sn+ (n=3–13) isomers are predicted. Many cationic clusters are composed of two-fold atoms; those with one-fold and three-fold atoms are higher in total energy. The most stable isomer of some cationic clusters shows a structure completely different from that of the corresponding neutral cluster.
    Chemical Physics Letters 01/2002; 582(1):205-212. · 2.15 Impact Factor
  • [Show abstract] [Hide abstract]
    ABSTRACT: The signals of anionic sulfur clusters are intense in the mass spectrum of sulfur clusters generated in direct laser vaporization. We have acquired numerous isomers of sulfur clusters by means of the B3LYP DFT method. According to total energies, the most stable Sn− (n=3–13) isomers are predicted. The helical Sn (n=14–20) structures are also calculated. Most of the anionic clusters are with chain configurations; the ring clusters with threefold atom(s) are higher in total energy. The most stable forms of isomers, from S9− to S13−, show helical configurations that are completely different from those of the corresponding neutral and cationic clusters.
    Chemical Physics Letters 01/2001; 350:119-127. · 2.15 Impact Factor
  • Source
    [Show abstract] [Hide abstract]
    ABSTRACT: We have acquired a total of 68 isomers of sulfur clusters Sn (n=3–11) based on molecular graphics and then carried out optimizations and vibrational analysis by means of the B3LYP DFT method. Inside these structures, the sulfur atoms could be in one-fold, two-fold and/or three-fold coordination. According to total energies, the isomers have been ranked for stability. Many sulfur clusters are composed of atoms in two-fold mode. Compared to a Sn structure with all atoms in two-fold mode, that with atom(s) in one-fold and three-fold coordinations is higher in energy. It seems that it is difficult for a sulfur cluster to form a cage structure with the involvement of three-fold atom(s)
    Journal of Molecular Structure-theochem - J MOL STRUC-THEOCHEM. 01/2001; 548(1):133-141.
  • [Show abstract] [Hide abstract]
    ABSTRACT: The cations and anions of P5, P7 and P9 exhibit intensities of significance on the mass spectra of phosphorus clusters produced in direct laser vaporization. We have acquired in the total fifty isomers of P5, P7, P9 and their cations and anions by means of the B3LYP, DFT method. According to total energies, the most stable isomers have been predicted. A cationic cluster prefers to adopt structures with an atom(s) which is four-fold coordinated. The planar pentagon structure is a frequent sub-unit in the phosphorus clusters. Both tetrahedral P4 and cuneane P8 are common components of the clusters and can be considered as important units for the construction of large clusters.
    Chemical Physics Letters 01/2000; 325(1):22-28. · 2.15 Impact Factor